3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C15H21N3O3 — CID 3244763

IUPAC3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C15H21N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h5,7,9-13H,1-4,6,8H2,(H,17,19)(H,20,21)
InChIKeyQHIQFAKVHWJIMJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.14
Rot. Bonds6

About 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3244763) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3244763
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)NCCCn1ccnc1
InChIInChI=1S/C15H21N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h5,7,9-13H,1-4,6,8H2,(H,17,19)(H,20,21)
InChIKeyQHIQFAKVHWJIMJ-UHFFFAOYSA-N
XLogP1.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-imidazol-1-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 2932382
3-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933059
2-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2933526
3-(3-Imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73131347
2-(3-Imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 78437856
3-(3-Imidazol-1-ylpropylcarbamoyl)-2,5,5-trimethylhexanoic acid
CID 168085127
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 6464377
3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}bicyclo[2.2.2]octane-2-carboxylic acid
CID 6469788
(1R,2S,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7000707
(1R,2S,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7000708
trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 7013470
trans-(1S,2S)-2-(3-imidazol-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7013471

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 3244763) is 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)NCCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QHIQFAKVHWJIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h5,7,9-13H,1-4,6,8H2,(H,17,19)(H,20,21).
What are the key properties of 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3244763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).