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

C21H23ClN2O4 — CID 11668526

IUPAC(2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccccc1)[C@H](O)[C@@H](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)/t17?,18-,19-/m1/s1
InChIKeyUPSOWFNLCOSXGA-OMKBGSMGSA-N
MW402.88 g/mol
LogP2.04
Rot. Bonds6

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

(2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 11668526) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID11668526
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccccc1)[C@H](O)[C@@H](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)/t17?,18-,19-/m1/s1
InChIKeyUPSOWFNLCOSXGA-OMKBGSMGSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 11668526) is (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is UPSOWFNLCOSXGA-OMKBGSMGSA-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)/t17?,18-,19-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-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 (2R,3R)-N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 11668526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).