4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide

C17H21ClN2O4 — CID 147474766

IUPAC4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O4/c18-12-4-1-11(2-5-12)3-6-15(22)14-9-13(21)10-20(14)17(24)8-7-16(19)23/h1-2,4-5,13-14,21H,3,6-10H2,(H2,19,23)/t13-,14+/m1/s1
InChIKeyFCLYJDUFFBDHPZ-KGLIPLIRSA-N
MW352.82 g/mol
LogP1.07
Rot. Bonds7

About 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide

4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 147474766) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
PubChem CID147474766
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O4/c18-12-4-1-11(2-5-12)3-6-15(22)14-9-13(21)10-20(14)17(24)8-7-16(19)23/h1-2,4-5,13-14,21H,3,6-10H2,(H2,19,23)/t13-,14+/m1/s1
InChIKeyFCLYJDUFFBDHPZ-KGLIPLIRSA-N
XLogP1.07
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[2-(4-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 141098596
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 159076231
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 160753900
1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
CID 159636661
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
CID 158914881
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
CID 158909535
1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 158089877
(2R,4R)-4-hydroxy-1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 97083149
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 146357871

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide (CID 147474766) is 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide is NC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is FCLYJDUFFBDHPZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-12-4-1-11(2-5-12)3-6-15(22)14-9-13(21)10-20(14)17(24)8-7-16(19)23/h1-2,4-5,13-14,21H,3,6-10H2,(H2,19,23)/t13-,14+/m1/s1.
What are the key properties of 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide?
4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 352.82 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 147474766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).