(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H17NO — CID 21152858

IUPAC(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H17NO/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-7,12-13H,8-10H2,(H2,16,17)/t12-,13+,15+/m1/s1
InChIKeyVLQYPBJFDGJZCY-IPYPFGDCSA-N
MW227.31 g/mol
LogP2.30
Rot. Bonds3

About (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 21152858) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID21152858
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H17NO/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-7,12-13H,8-10H2,(H2,16,17)/t12-,13+,15+/m1/s1
InChIKeyVLQYPBJFDGJZCY-IPYPFGDCSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 21152858) is (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is VLQYPBJFDGJZCY-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H17NO/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-7,12-13H,8-10H2,(H2,16,17)/t12-,13+,15+/m1/s1.
What are the key properties of (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 227.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 21152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).