1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid

C19H27N3O3 — CID 154868444

IUPAC1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
SMILESCC(C)(C)n1cncc1C1CCCN(C(=O)C2(C(=O)O)CC=CC2)C1
InChIInChI=1S/C19H27N3O3/c1-18(2,3)22-13-20-11-15(22)14-7-6-10-21(12-14)16(23)19(17(24)25)8-4-5-9-19/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,24,25)
InChIKeyZBUYENWVFRXPLT-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.77
Rot. Bonds3

About 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid

1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 154868444) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID154868444
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
SMILESCC(C)(C)n1cncc1C1CCCN(C(=O)C2(C(=O)O)CC=CC2)C1
InChIInChI=1S/C19H27N3O3/c1-18(2,3)22-13-20-11-15(22)14-7-6-10-21(12-14)16(23)19(17(24)25)8-4-5-9-19/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,24,25)
InChIKeyZBUYENWVFRXPLT-UHFFFAOYSA-N
XLogP2.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 154871656
(3R,4R)-1-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 154872013
N,N-dimethyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 166260042
2-[1-[2-[3-(3-Tert-butylimidazol-4-yl)piperidin-1-yl]-2-oxoethyl]cyclopropyl]acetic acid
CID 166275479
Methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 166280054
(3S,4S)-1-(cyclopent-2-ene-1-carbonyl)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 167933888

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid (CID 154868444) is 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid is CC(C)(C)n1cncc1C1CCCN(C(=O)C2(C(=O)O)CC=CC2)C1.
What is the InChIKey of 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is ZBUYENWVFRXPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-18(2,3)22-13-20-11-15(22)14-7-6-10-21(12-14)16(23)19(17(24)25)8-4-5-9-19/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,24,25).
What are the key properties of 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid?
1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 154868444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).