methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C22H28N2O4 — CID 100897868

IUPACmethyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C22H28N2O4/c1-28-22(27)19-11-16-9-5-6-10-18(16)24(19)21(26)17-12-20(25)23(14-17)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-14H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeyUIXNXBBKOJKMNE-VJANTYMQSA-N
MW384.48 g/mol
LogP2.37
Rot. Bonds4

About methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 100897868) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID100897868
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C22H28N2O4/c1-28-22(27)19-11-16-9-5-6-10-18(16)24(19)21(26)17-12-20(25)23(14-17)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-14H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeyUIXNXBBKOJKMNE-VJANTYMQSA-N
XLogP2.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136932
1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136902
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78837383
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
CID 10490446
methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71886936
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
(3R)-1-benzyl-N-[(1S,2S)-2-methylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 51671621

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 100897868) is methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is UIXNXBBKOJKMNE-VJANTYMQSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-28-22(27)19-11-16-9-5-6-10-18(16)24(19)21(26)17-12-20(25)23(14-17)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-14H2,1H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 100897868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).