(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid

C15H16ClNO2 — CID 109375834

IUPAC(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1N1CC2CCC1C2
InChIInChI=1S/C15H16ClNO2/c16-13-2-1-3-14(12(13)6-7-15(18)19)17-9-10-4-5-11(17)8-10/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)/b7-6+
InChIKeyUJEUJBOHCPVNSL-VOTSOKGWSA-N
MW277.75 g/mol
LogP3.43
Rot. Bonds3

About (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid

(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid (PubChem CID 109375834) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
PubChem CID109375834
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1N1CC2CCC1C2
InChIInChI=1S/C15H16ClNO2/c16-13-2-1-3-14(12(13)6-7-15(18)19)17-9-10-4-5-11(17)8-10/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)/b7-6+
InChIKeyUJEUJBOHCPVNSL-VOTSOKGWSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.43
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-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid (CID 109375834) is (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1N1CC2CCC1C2.
What is the InChIKey of (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid?
The InChIKey is UJEUJBOHCPVNSL-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-13-2-1-3-14(12(13)6-7-15(18)19)17-9-10-4-5-11(17)8-10/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid has a molecular weight of 277.75 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).