(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C15H21N3O3 — CID 124716070

IUPAC(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=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)/t10-,11-,12+,13+/m0/s1
InChIKeyQHIQFAKVHWJIMJ-WUHRBBMRSA-N
MW291.35 g/mol
LogP1.14
Rot. Bonds6

About (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124716070) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124716070
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=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)/t10-,11-,12+,13+/m0/s1
InChIKeyQHIQFAKVHWJIMJ-WUHRBBMRSA-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

(1R,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124536386
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870175
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
3-imidazol-1-ylpropylurea
CID 22179621
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 63683145
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63843030
N-(4-imidazol-1-ylbutyl)-2-methylpiperidine-4-carboxamide
CID 106739883
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124716070) is (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCCCn1ccnc1.
What is the InChIKey of (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QHIQFAKVHWJIMJ-WUHRBBMRSA-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)/t10-,11-,12+,13+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-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 (1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124716070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).