(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C26H22ClNO5 — CID 54061204

IUPAC(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1[C@H](C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H22ClNO5/c27-21-12-10-19(11-13-21)18-6-8-20(9-7-18)24(29)22-14-15-28(23(22)25(30)31)26(32)33-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2,(H,30,31)/t22-,23?/m1/s1
InChIKeyLZUYGRQDNRVGNE-WTQRLHSKSA-N
MW463.92 g/mol
LogP5.30
Rot. Bonds6

About (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 54061204) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID54061204
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1[C@H](C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H22ClNO5/c27-21-12-10-19(11-13-21)18-6-8-20(9-7-18)24(29)22-14-15-28(23(22)25(30)31)26(32)33-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2,(H,30,31)/t22-,23?/m1/s1
InChIKeyLZUYGRQDNRVGNE-WTQRLHSKSA-N
XLogP5.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
[2-(2-carboxy-1-phenylmethoxycarbonylpiperidin-3-yl)-2-oxoethyl]-trihydroxyphosphanium
CID 57025836
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 54061204) is (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)C1[C@H](C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is LZUYGRQDNRVGNE-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H22ClNO5/c27-21-12-10-19(11-13-21)18-6-8-20(9-7-18)24(29)22-14-15-28(23(22)25(30)31)26(32)33-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2,(H,30,31)/t22-,23?/m1/s1.
What are the key properties of (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 463.92 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54061204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).