(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid

C22H18ClN3O3 — CID 53258221

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C22H18ClN3O3/c23-18-4-2-1-3-17(18)19-9-10-20(22(28)29)26(19)21(27)15-7-5-14(6-8-15)16-11-24-13-25-12-16/h1-8,11-13,19-20H,9-10H2,(H,28,29)/t19-,20+/m1/s1
InChIKeyBBVHWFJNIMDAPA-UXHICEINSA-N
MW407.86 g/mol
LogP4.23
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 53258221) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID53258221
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C22H18ClN3O3/c23-18-4-2-1-3-17(18)19-9-10-20(22(28)29)26(19)21(27)15-7-5-14(6-8-15)16-11-24-13-25-12-16/h1-8,11-13,19-20H,9-10H2,(H,28,29)/t19-,20+/m1/s1
InChIKeyBBVHWFJNIMDAPA-UXHICEINSA-N
XLogP4.23
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 162396163
(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 53258339
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137
1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 77255537
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 71225806
(2S,5R)-5-(2-chlorophenyl)-1-[6-(4-fluorophenyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 67257039
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67256121
(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 67258496
(2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67260681
(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 123852031
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67258080
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 71225524

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid (CID 53258221) is (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BBVHWFJNIMDAPA-UXHICEINSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c23-18-4-2-1-3-17(18)19-9-10-20(22(28)29)26(19)21(27)15-7-5-14(6-8-15)16-11-24-13-25-12-16/h1-8,11-13,19-20H,9-10H2,(H,28,29)/t19-,20+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 407.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).