(3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid

C18H20ClN3O3 — CID 136583235

IUPAC(3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)C1)n1ccnc1
InChIInChI=1S/C18H20ClN3O3/c1-12(21-7-6-20-11-21)8-17(23)22-9-15(16(10-22)18(24)25)13-2-4-14(19)5-3-13/h2-7,11-12,15-16H,8-10H2,1H3,(H,24,25)/t12?,15-,16+/m0/s1
InChIKeyPBEGNIZHAWBXIZ-FFPFEORLSA-N
MW361.83 g/mol
LogP2.81
Rot. Bonds5

About (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 136583235) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID136583235
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)C1)n1ccnc1
InChIInChI=1S/C18H20ClN3O3/c1-12(21-7-6-20-11-21)8-17(23)22-9-15(16(10-22)18(24)25)13-2-4-14(19)5-3-13/h2-7,11-12,15-16H,8-10H2,1H3,(H,24,25)/t12?,15-,16+/m0/s1
InChIKeyPBEGNIZHAWBXIZ-FFPFEORLSA-N
XLogP2.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one
CID 118786424
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
1-cyclopentyl-4-(3-imidazol-1-ylbutanoyl)piperazin-2-one
CID 118780672
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3R)-3-imidazol-1-yl-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
CID 96572175
3-imidazol-1-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4876354

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid (CID 136583235) is (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid is CC(CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)C1)n1ccnc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PBEGNIZHAWBXIZ-FFPFEORLSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12(21-7-6-20-11-21)8-17(23)22-9-15(16(10-22)18(24)25)13-2-4-14(19)5-3-13/h2-7,11-12,15-16H,8-10H2,1H3,(H,24,25)/t12?,15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-1-(3-imidazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136583235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).