(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide

C20H20ClN3O3 — CID 146357934

IUPAC(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN#Cc1cccc(C(O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O3/c21-16-6-4-13(5-7-16)11-23-19(26)18-9-17(25)12-24(18)20(27)15-3-1-2-14(8-15)10-22/h1-8,17-18,20,25,27H,9,11-12H2,(H,23,26)/t17-,18+,20?/m1/s1
InChIKeyNKJHKUMICDYVBW-ZOVQDZKKSA-N
MW385.85 g/mol
LogP1.95
Rot. Bonds5

About (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146357934) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146357934
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN#Cc1cccc(C(O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O3/c21-16-6-4-13(5-7-16)11-23-19(26)18-9-17(25)12-24(18)20(27)15-3-1-2-14(8-15)10-22/h1-8,17-18,20,25,27H,9,11-12H2,(H,23,26)/t17-,18+,20?/m1/s1
InChIKeyNKJHKUMICDYVBW-ZOVQDZKKSA-N
XLogP1.95
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 71608949
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-[3-(hydroxymethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 123563649
1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[[3-(4-hydroxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 123728351
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 72734417
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123372926
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 71608952
N-[(4-chlorophenyl)methyl]-2-(3-cyanoanilino)acetamide
CID 26438582
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 146357871
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359581
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
(2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155026984

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146357934) is (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide is N#Cc1cccc(C(O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NKJHKUMICDYVBW-ZOVQDZKKSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-16-6-4-13(5-7-16)11-23-19(26)18-9-17(25)12-24(18)20(27)15-3-1-2-14(8-15)10-22/h1-8,17-18,20,25,27H,9,11-12H2,(H,23,26)/t17-,18+,20?/m1/s1.
What are the key properties of (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146357934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).