N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C21H23ClN2O4 — CID 73048238

IUPACN-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccccc1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O4/c22-16-9-4-8-15(12-16)17-10-5-11-24(17)21(28)19(26)18(25)20(27)23-13-14-6-2-1-3-7-14/h1-4,6-9,12,17-19,25-26H,5,10-11,13H2,(H,23,27)
InChIKeyUPSOWFNLCOSXGA-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.04
Rot. Bonds6

About N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 73048238) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID73048238
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccccc1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O4/c22-16-9-4-8-15(12-16)17-10-5-11-24(17)21(28)19(26)18(25)20(27)23-13-14-6-2-1-3-7-14/h1-4,6-9,12,17-19,25-26H,5,10-11,13H2,(H,23,27)
InChIKeyUPSOWFNLCOSXGA-UHFFFAOYSA-N
XLogP2.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143153832
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 143154352
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
CID 67578308
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
CID 54584511
(2R,3R)-N-[[1-(2-aminophenyl)piperidin-4-yl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 70329349
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 58751817
(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 143479525
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[2-fluoro-4-(4-fluoro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931120
(2R,3R)-N-[[4-(2-cyanothiophen-3-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54582564
3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 60947054
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 73048238) is N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1ccccc1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is UPSOWFNLCOSXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c22-16-9-4-8-15(12-16)17-10-5-11-24(17)21(28)19(26)18(25)20(27)23-13-14-6-2-1-3-7-14/h1-4,6-9,12,17-19,25-26H,5,10-11,13H2,(H,23,27).
What are the key properties of N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 402.88 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 73048238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).