[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate

C18H23NO4 — CID 3639382

IUPAC[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1O)C1CC2CCC1C2
InChIInChI=1S/C18H23NO4/c1-11(15-9-12-6-7-13(15)8-12)19-17(21)10-23-18(22)14-4-2-3-5-16(14)20/h2-5,11-13,15,20H,6-10H2,1H3,(H,19,21)
InChIKeyWHIOSCOFBHGYBV-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.49
Rot. Bonds5

About [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 3639382) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID3639382
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1O)C1CC2CCC1C2
InChIInChI=1S/C18H23NO4/c1-11(15-9-12-6-7-13(15)8-12)19-17(21)10-23-18(22)14-4-2-3-5-16(14)20/h2-5,11-13,15,20H,6-10H2,1H3,(H,19,21)
InChIKeyWHIOSCOFBHGYBV-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate (CID 3639382) is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate is CC(NC(=O)COC(=O)c1ccccc1O)C1CC2CCC1C2.
What is the InChIKey of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is WHIOSCOFBHGYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(15-9-12-6-7-13(15)8-12)19-17(21)10-23-18(22)14-4-2-3-5-16(14)20/h2-5,11-13,15,20H,6-10H2,1H3,(H,19,21).
What are the key properties of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate?
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 317.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 3639382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).