(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid

C17H19NO3 — CID 81475605

IUPAC(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N2CC3CCC2C3)cc1/C=C/C(=O)O
InChIInChI=1S/C17H19NO3/c1-11-2-4-14(9-13(11)5-7-16(19)20)17(21)18-10-12-3-6-15(18)8-12/h2,4-5,7,9,12,15H,3,6,8,10H2,1H3,(H,19,20)/b7-5+
InChIKeyIVHYPILSDQGWIB-FNORWQNLSA-N
MW285.34 g/mol
LogP2.72
Rot. Bonds3

About (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 81475605) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID81475605
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N2CC3CCC2C3)cc1/C=C/C(=O)O
InChIInChI=1S/C17H19NO3/c1-11-2-4-14(9-13(11)5-7-16(19)20)17(21)18-10-12-3-6-15(18)8-12/h2,4-5,7,9,12,15H,3,6,8,10H2,1H3,(H,19,20)/b7-5+
InChIKeyIVHYPILSDQGWIB-FNORWQNLSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid (CID 81475605) is (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid is Cc1ccc(C(=O)N2CC3CCC2C3)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is IVHYPILSDQGWIB-FNORWQNLSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-2-4-14(9-13(11)5-7-16(19)20)17(21)18-10-12-3-6-15(18)8-12/h2,4-5,7,9,12,15H,3,6,8,10H2,1H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).