4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one

C22H24ClN3O2 — CID 120749504

IUPAC4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O2/c1-25-20(27)11-17(21(25)15-8-5-9-16(23)10-15)22(28)26-12-18(19(24)13-26)14-6-3-2-4-7-14/h2-10,17-19,21H,11-13,24H2,1H3/t17?,18-,19+,21?/m0/s1
InChIKeyGTBKYYUOQYGZQQ-KYBDOYODSA-N
MW397.91 g/mol
LogP2.81
Rot. Bonds3

About 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one

4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one (PubChem CID 120749504) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
PubChem CID120749504
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O2/c1-25-20(27)11-17(21(25)15-8-5-9-16(23)10-15)22(28)26-12-18(19(24)13-26)14-6-3-2-4-7-14/h2-10,17-19,21H,11-13,24H2,1H3/t17?,18-,19+,21?/m0/s1
InChIKeyGTBKYYUOQYGZQQ-KYBDOYODSA-N
XLogP2.81
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124684500
(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95242214
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
CID 119518846
5-(3-chlorophenyl)-1-methyl-4-(3-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 119578510
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride
CID 120747661
1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354141
2-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119359150
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 95358886
N-(2-amino-2-methylpropyl)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119628158

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one (CID 120749504) is 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one is CN1C(=O)CC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1c1cccc(Cl)c1.
What is the InChIKey of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one?
The InChIKey is GTBKYYUOQYGZQQ-KYBDOYODSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-25-20(27)11-17(21(25)15-8-5-9-16(23)10-15)22(28)26-12-18(19(24)13-26)14-6-3-2-4-7-14/h2-10,17-19,21H,11-13,24H2,1H3/t17?,18-,19+,21?/m0/s1.
What are the key properties of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one?
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one has a molecular weight of 397.91 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 120749504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).