2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one

C19H29N3O — CID 120760507

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H29N3O/c1-15(19(23)21-11-7-2-3-8-12-21)22-13-17(18(20)14-22)16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,2-3,7-8,11-14,20H2,1H3/t15?,17-,18+/m0/s1
InChIKeyKRYZGYLQTOTDOX-XSRYCBBQSA-N
MW315.46 g/mol
LogP2.20
Rot. Bonds3

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one (PubChem CID 120760507) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
PubChem CID120760507
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H29N3O/c1-15(19(23)21-11-7-2-3-8-12-21)22-13-17(18(20)14-22)16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,2-3,7-8,11-14,20H2,1H3/t15?,17-,18+/m0/s1
InChIKeyKRYZGYLQTOTDOX-XSRYCBBQSA-N
XLogP2.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
CID 120761030
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide
CID 120760495
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride
CID 120760402
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one (CID 120760507) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one is CC(C(=O)N1CCCCCC1)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The InChIKey is KRYZGYLQTOTDOX-XSRYCBBQSA-N. The full InChI is InChI=1S/C19H29N3O/c1-15(19(23)21-11-7-2-3-8-12-21)22-13-17(18(20)14-22)16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,2-3,7-8,11-14,20H2,1H3/t15?,17-,18+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one has a molecular weight of 315.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 120760507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).