(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H18N3O3- — CID 18390244

IUPAC(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)/p-1/t10-,11-,12+,13-/m0/s1
InChIKeyXKOJXENWDLLGAY-RVMXOQNASA-M
MW288.33 g/mol
LogP-0.42
Rot. Bonds6

About (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18390244) has the molecular formula C15H18N3O3- and a molecular weight of 288.33 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18390244
Molecular FormulaC15H18N3O3-
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)/p-1/t10-,11-,12+,13-/m0/s1
InChIKeyXKOJXENWDLLGAY-RVMXOQNASA-M
XLogP-0.42
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18390244) is (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XKOJXENWDLLGAY-RVMXOQNASA-M. The full InChI is InChI=1S/C15H19N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h2-3,5,7,9-13H,1,4,6,8H2,(H,17,19)(H,20,21)/p-1/t10-,11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 288.33 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18390244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).