3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol

C114H163N15O32S2 — CID 160764347

About 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol

3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol (PubChem CID 160764347) has the molecular formula C114H163N15O32S2 and a molecular weight of 2319.76 g/mol. Its IUPAC name is 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol.

Molecular Properties

• Compound Name: 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol
• PubChem CID: 160764347
• Molecular Formula: C114H163N15O32S2
• Molecular Weight: 2319.76 g/mol
• Exact Mass: 2318.10
• IUPAC Name: 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol
• SMILES: CC(N)C(C)O.CC(O)C(C)NC(=O)OC(C)(C)C.CC(O)C(C)[N+](=O)[O-].CC1OS(=O)(=O)N(C(=O)OC(C)(C)C)C1C.CC1OS(=O)N(C(=O)OC(C)(C)C)C1C.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C(C)NC)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C.C[C@@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)O)cc3n21
• InChI: InChI=1S/C19H26N2O4.2C16H18N2O3.2C14H14N2O3.C9H17NO5S.C9H17NO4S.C9H19NO3.C4H9NO3.C4H11NO/c1-6-24-18(22)15-9-8-14-10-17(19(23)25-7-2)21(16(14)11-15)13(4)12(3)20-5;2*1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12;2*1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7;1-6-7(2)15-16(12,13)10(6)8(11)14-9(3,4)5;1-6-7(2)14-15(12)10(6)8(11)13-9(3,4)5;1-6(7(2)11)10-8(12)13-9(3,4)5;1-3(4(2)6)5(7)8;1-3(5)4(2)6/h8-13,20H,6-7H2,1-5H3;2*5-10H,4H2,1-3H3,(H,17,19);2*3-8H,1-2H3,(H,15,17)(H,18,19);6-7H,1-5H3;6-7H,1-5H3;6-7,11H,1-5H3,(H,10,12);3-4,6H,1-2H3;3-4,6H,5H2,1-2H3/t;9-,10+;9-,10-;7-,8+;7-,8-;;;;;/m.0101...../s1
• InChIKey: RYMGXHVIXSHSJU-OQPQDEFASA-N
• XLogP: 16.16
• TPSA: 629.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.76
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol?

The IUPAC name of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol (CID 160764347) is 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol.

What is the SMILES notation for 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol?

The canonical SMILES for 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol is CC(N)C(C)O.CC(O)C(C)NC(=O)OC(C)(C)C.CC(O)C(C)[N+](=O)[O-].CC1OS(=O)(=O)N(C(=O)OC(C)(C)C)C1C.CC1OS(=O)N(C(=O)OC(C)(C)C)C1C.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C(C)NC)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C.C[C@@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)O)cc3n21.

What is the InChIKey of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol?

The InChIKey is RYMGXHVIXSHSJU-OQPQDEFASA-N. The full InChI is InChI=1S/C19H26N2O4.2C16H18N2O3.2C14H14N2O3.C9H17NO5S.C9H17NO4S.C9H19NO3.C4H9NO3.C4H11NO/c1-6-24-18(22)15-9-8-14-10-17(19(23)25-7-2)21(16(14)11-15)13(4)12(3)20-5;2*1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12;2*1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7;1-6-7(2)15-16(12,13)10(6)8(11)14-9(3,4)5;1-6-7(2)14-15(12)10(6)8(11)13-9(3,4)5;1-6(7(2)11)10-8(12)13-9(3,4)5;1-3(4(2)6)5(7)8;1-3(5)4(2)6/h8-13,20H,6-7H2,1-5H3;2*5-10H,4H2,1-3H3,(H,17,19);2*3-8H,1-2H3,(H,15,17)(H,18,19);6-7H,1-5H3;6-7H,1-5H3;6-7,11H,1-5H3,(H,10,12);3-4,6H,1-2H3;3-4,6H,5H2,1-2H3/t;9-,10+;9-,10-;7-,8+;7-,8-;;;;;/m.0101...../s1.

What are the key properties of 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol?

3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol has a molecular weight of 2319.76 g/mol, XLogP of 16.16, 18 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl N-(3-hydroxybutan-2-yl)carbamate;diethyl 1-[3-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;ethyl (3R,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;3-nitrobutan-2-ol is sourced from PubChem (CID 160764347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).