(2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid

C23H33N3O2 — CID 46889233

IUPAC(2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H33N3O2/c1-4-23(2,3)15-18-16-24-21(25-18)13-10-17-8-11-19(12-9-17)26-14-6-5-7-20(26)22(27)28/h8-9,11-12,16,20H,4-7,10,13-15H2,1-3H3,(H,24,25)(H,27,28)/t20-/m1/s1
InChIKeyHBUOBPDQRHXPRD-HXUWFJFHSA-N
MW383.54 g/mol
LogP4.62
Rot. Bonds8

About (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid

(2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid (PubChem CID 46889233) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid
PubChem CID46889233
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H33N3O2/c1-4-23(2,3)15-18-16-24-21(25-18)13-10-17-8-11-19(12-9-17)26-14-6-5-7-20(26)22(27)28/h8-9,11-12,16,20H,4-7,10,13-15H2,1-3H3,(H,24,25)(H,27,28)/t20-/m1/s1
InChIKeyHBUOBPDQRHXPRD-HXUWFJFHSA-N
XLogP4.62
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid (CID 46889233) is (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid is CCC(C)(C)Cc1cnc(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)[nH]1.
What is the InChIKey of (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid?
The InChIKey is HBUOBPDQRHXPRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-4-23(2,3)15-18-16-24-21(25-18)13-10-17-8-11-19(12-9-17)26-14-6-5-7-20(26)22(27)28/h8-9,11-12,16,20H,4-7,10,13-15H2,1-3H3,(H,24,25)(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid?
(2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid has a molecular weight of 383.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 46889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).