5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one

C16H16BrN3O2 — CID 120748398

IUPAC5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one
SMILESN[C@@H]1CN(C(=O)c2c[nH]c(=O)c(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrN3O2/c17-13-6-11(7-19-15(13)21)16(22)20-8-12(14(18)9-20)10-4-2-1-3-5-10/h1-7,12,14H,8-9,18H2,(H,19,21)/t12-,14+/m0/s1
InChIKeyILNXILUPOFZGQV-GXTWGEPZSA-N
MW362.23 g/mol
LogP1.70
Rot. Bonds2

About 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one

5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one (PubChem CID 120748398) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one
PubChem CID120748398
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one
SMILESN[C@@H]1CN(C(=O)c2c[nH]c(=O)c(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrN3O2/c17-13-6-11(7-19-15(13)21)16(22)20-8-12(14(18)9-20)10-4-2-1-3-5-10/h1-7,12,14H,8-9,18H2,(H,19,21)/t12-,14+/m0/s1
InChIKeyILNXILUPOFZGQV-GXTWGEPZSA-N
XLogP1.70
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120750022
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 120746789
3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 72857453
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 120748028
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one?
The IUPAC name of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one (CID 120748398) is 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one.
What is the SMILES notation for 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one?
The canonical SMILES for 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one is N[C@@H]1CN(C(=O)c2c[nH]c(=O)c(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one?
The InChIKey is ILNXILUPOFZGQV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-13-6-11(7-19-15(13)21)16(22)20-8-12(14(18)9-20)10-4-2-1-3-5-10/h1-7,12,14H,8-9,18H2,(H,19,21)/t12-,14+/m0/s1.
What are the key properties of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one?
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one has a molecular weight of 362.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one is sourced from PubChem (CID 120748398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).