(3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde

C56H85BrF4N10O15 — CID 157083940

About (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde

(3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157083940) has the molecular formula C56H85BrF4N10O15 and a molecular weight of 1294.25 g/mol. Its IUPAC name is (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157083940
• Molecular Formula: C56H85BrF4N10O15
• Molecular Weight: 1294.25 g/mol
• Exact Mass: 1292.53
• IUPAC Name: (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCNC1=O.COCCBr.COCCN1CC[C@H](N)C1=O.COCCN1CC[C@H](NC(=O)OC(C)(C)C)C1=O.COCCN1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1=O.O=CC(F)(F)F
• InChI: InChI=1S/C23H25FN4O4.C12H22N2O4.C9H16N2O3.C7H14N2O2.C3H7BrO.C2HF3O/c1-12-19(11-16-15-10-14(24)4-5-17(15)26-21(16)29)25-13(2)20(12)22(30)27-18-6-7-28(23(18)31)8-9-32-3;1-12(2,3)18-11(16)13-9-5-6-14(10(9)15)7-8-17-4;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;1-11-5-4-9-3-2-6(8)7(9)10;1-5-3-2-4;3-2(4,5)1-6/h4-5,10-11,18,25H,6-9H2,1-3H3,(H,26,29)(H,27,30);9H,5-8H2,1-4H3,(H,13,16);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);6H,2-5,8H2,1H3;2-3H2,1H3;1H/b16-11-;;;;;/t18-;9-;2*6-;;/m0000../s1
• InChIKey: ADWHNNNNDGJJNS-HOIKFBQMSA-N
• XLogP: 4.37
• TPSA: 320.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.25
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde (CID 157083940) is (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N[C@H]1CCNC1=O.COCCBr.COCCN1CC[C@H](N)C1=O.COCCN1CC[C@H](NC(=O)OC(C)(C)C)C1=O.COCCN1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1=O.O=CC(F)(F)F.

What is the InChIKey of (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is ADWHNNNNDGJJNS-HOIKFBQMSA-N. The full InChI is InChI=1S/C23H25FN4O4.C12H22N2O4.C9H16N2O3.C7H14N2O2.C3H7BrO.C2HF3O/c1-12-19(11-16-15-10-14(24)4-5-17(15)26-21(16)29)25-13(2)20(12)22(30)27-18-6-7-28(23(18)31)8-9-32-3;1-12(2,3)18-11(16)13-9-5-6-14(10(9)15)7-8-17-4;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;1-11-5-4-9-3-2-6(8)7(9)10;1-5-3-2-4;3-2(4,5)1-6/h4-5,10-11,18,25H,6-9H2,1-3H3,(H,26,29)(H,27,30);9H,5-8H2,1-4H3,(H,13,16);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);6H,2-5,8H2,1H3;2-3H2,1H3;1H/b16-11-;;;;;/t18-;9-;2*6-;;/m0000../s1.

What are the key properties of (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde?

(3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1294.25 g/mol, XLogP of 4.37, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;tert-butyl N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157083940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).