(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid

C20H23N3O3 — CID 97118475

IUPAC(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C20H23N3O3/c24-18(16-4-6-17(7-5-16)23-11-9-21-14-23)22-10-1-8-20(13-22,19(25)26)12-15-2-3-15/h4-7,9,11,14-15H,1-3,8,10,12-13H2,(H,25,26)/t20-/m1/s1
InChIKeyXBLDOIORRLEXFI-HXUWFJFHSA-N
MW353.42 g/mol
LogP2.98
Rot. Bonds5

About (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid

(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 97118475) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
PubChem CID97118475
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C20H23N3O3/c24-18(16-4-6-17(7-5-16)23-11-9-21-14-23)22-10-1-8-20(13-22,19(25)26)12-15-2-3-15/h4-7,9,11,14-15H,1-3,8,10,12-13H2,(H,25,26)/t20-/m1/s1
InChIKeyXBLDOIORRLEXFI-HXUWFJFHSA-N
XLogP2.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97110078
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
(4-imidazol-1-ylphenyl)-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
CID 91830346
(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
CID 97130223
(3R)-3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 97146289
3-(cyclopropylmethyl)-1-pyridin-4-ylpiperidine-3-carboxylic acid;hydrochloride
CID 154899041
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
(4-imidazol-1-ylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119490395
1-(4-imidazol-1-ylbenzoyl)pyrrolidine-3-carboxamide
CID 69161890
(4-imidazol-1-ylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650241
2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 131647405

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid (CID 97118475) is (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid is O=C(c1ccc(-n2ccnc2)cc1)N1CCC[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is XBLDOIORRLEXFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-18(16-4-6-17(7-5-16)23-11-9-21-14-23)22-10-1-8-20(13-22,19(25)26)12-15-2-3-15/h4-7,9,11,14-15H,1-3,8,10,12-13H2,(H,25,26)/t20-/m1/s1.
What are the key properties of (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid?
(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97118475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).