(2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

C18H21ClN4O3 — CID 56742631

IUPAC(2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN(Cc1ncc[nH]1)C(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c1-22(10-15-20-6-7-21-15)17(24)13-9-14(18(25)26)23(2)16(13)11-4-3-5-12(19)8-11/h3-8,13-14,16H,9-10H2,1-2H3,(H,20,21)(H,25,26)/t13-,14-,16-/m0/s1
InChIKeyNHSATXKLCUEEIW-DZKIICNBSA-N
MW376.84 g/mol
LogP2.17
Rot. Bonds5

About (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56742631) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56742631
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN(Cc1ncc[nH]1)C(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c1-22(10-15-20-6-7-21-15)17(24)13-9-14(18(25)26)23(2)16(13)11-4-3-5-12(19)8-11/h3-8,13-14,16H,9-10H2,1-2H3,(H,20,21)(H,25,26)/t13-,14-,16-/m0/s1
InChIKeyNHSATXKLCUEEIW-DZKIICNBSA-N
XLogP2.17
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid (CID 56742631) is (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid is CN(Cc1ncc[nH]1)C(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NHSATXKLCUEEIW-DZKIICNBSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-22(10-15-20-6-7-21-15)17(24)13-9-14(18(25)26)23(2)16(13)11-4-3-5-12(19)8-11/h3-8,13-14,16H,9-10H2,1-2H3,(H,20,21)(H,25,26)/t13-,14-,16-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(3-chlorophenyl)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56742631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).