3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one

C20H21ClN2O3 — CID 159076231

IUPAC3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
SMILESCc1cncc(C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O3/c1-13-8-15(11-22-10-13)20(26)23-12-17(24)9-18(23)19(25)7-4-14-2-5-16(21)6-3-14/h2-3,5-6,8,10-11,17-18,24H,4,7,9,12H2,1H3/t17-,18+/m1/s1
InChIKeyKAHBBDGSGJWQBA-MSOLQXFVSA-N
MW372.85 g/mol
LogP2.82
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one

3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one (PubChem CID 159076231) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
PubChem CID159076231
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
SMILESCc1cncc(C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O3/c1-13-8-15(11-22-10-13)20(26)23-12-17(24)9-18(23)19(25)7-4-14-2-5-16(21)6-3-14/h2-3,5-6,8,10-11,17-18,24H,4,7,9,12H2,1H3/t17-,18+/m1/s1
InChIKeyKAHBBDGSGJWQBA-MSOLQXFVSA-N
XLogP2.82
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 160753900
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
CID 158914881
4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
CID 147474766
1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
CID 159636661
[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
CID 158909535
1-[(2S,4R)-4-hydroxy-1-(3-propan-2-ylbenzoyl)pyrrolidin-2-yl]-3-[4-(1,3-oxazol-5-yl)phenyl]propan-1-one
CID 160977747
1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one
CID 157465214
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 71608952
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 158089877
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158052429
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one (CID 159076231) is 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one is Cc1cncc(C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one?
The InChIKey is KAHBBDGSGJWQBA-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-13-8-15(11-22-10-13)20(26)23-12-17(24)9-18(23)19(25)7-4-14-2-5-16(21)6-3-14/h2-3,5-6,8,10-11,17-18,24H,4,7,9,12H2,1H3/t17-,18+/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one has a molecular weight of 372.85 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 159076231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).