tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate

C17H31NO4 — CID 101338761

IUPACtert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate
SMILESCCC[C@@H]1[C@@H]([C@H](O)CC(=O)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-8-9-11-14(12(19)10-13(20)16(2,3)4)18(11)15(21)22-17(5,6)7/h11-12,14,19H,8-10H2,1-7H3/t11-,12-,14+,18?/m1/s1
InChIKeyRWXYIRKSIQIKMA-YDGLSPAASA-N
MW313.44 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate

tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate (PubChem CID 101338761) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate
PubChem CID101338761
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate
SMILESCCC[C@@H]1[C@@H]([C@H](O)CC(=O)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-8-9-11-14(12(19)10-13(20)16(2,3)4)18(11)15(21)22-17(5,6)7/h11-12,14,19H,8-10H2,1-7H3/t11-,12-,14+,18?/m1/s1
InChIKeyRWXYIRKSIQIKMA-YDGLSPAASA-N
XLogP3.14
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
CID 101148746
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
CID 175165703
tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
CID 71503819
(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one
CID 167352172
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11393171
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate (CID 101338761) is tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate is CCC[C@@H]1[C@@H]([C@H](O)CC(=O)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate?
The InChIKey is RWXYIRKSIQIKMA-YDGLSPAASA-N. The full InChI is InChI=1S/C17H31NO4/c1-8-9-11-14(12(19)10-13(20)16(2,3)4)18(11)15(21)22-17(5,6)7/h11-12,14,19H,8-10H2,1-7H3/t11-,12-,14+,18?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate?
tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(1R)-1-hydroxy-4,4-dimethyl-3-oxopentyl]-3-propylaziridine-1-carboxylate is sourced from PubChem (CID 101338761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).