(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

C16H17N3O3 — CID 119371177

IUPAC(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C16H17N3O3/c20-15(19-8-1-2-14(19)16(21)22)13-5-3-12(4-6-13)10-18-9-7-17-11-18/h3-7,9,11,14H,1-2,8,10H2,(H,21,22)/t14-/m1/s1
InChIKeyHKDDUKHVONCBLO-CQSZACIVSA-N
MW299.33 g/mol
LogP1.62
Rot. Bonds4

About (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371177) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119371177
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C16H17N3O3/c20-15(19-8-1-2-14(19)16(21)22)13-5-3-12(4-6-13)10-18-9-7-17-11-18/h3-7,9,11,14H,1-2,8,10H2,(H,21,22)/t14-/m1/s1
InChIKeyHKDDUKHVONCBLO-CQSZACIVSA-N
XLogP1.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
(2R)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921306
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 74138603
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365774
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2R)-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78920096
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119371177) is (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HKDDUKHVONCBLO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(19-8-1-2-14(19)16(21)22)13-5-3-12(4-6-13)10-18-9-7-17-11-18/h3-7,9,11,14H,1-2,8,10H2,(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).