(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H17NO4 — CID 99720104

IUPAC(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C16H17NO4/c1-2-9-5-3-4-6-10(9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-8,11-14H,2H2,1H3,(H,17,18)(H,19,20)/t11-,12-,13-,14+/m1/s1
InChIKeyCGXAEUHVOGPLNT-SYQHCUMBSA-N
MW287.31 g/mol
LogP1.84
Rot. Bonds4

About (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99720104) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99720104
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C16H17NO4/c1-2-9-5-3-4-6-10(9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-8,11-14H,2H2,1H3,(H,17,18)(H,19,20)/t11-,12-,13-,14+/m1/s1
InChIKeyCGXAEUHVOGPLNT-SYQHCUMBSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,3R,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712876
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1R,2R,3R,4R)-3-[(2-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720915
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
(1S,2R,3S,4R)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902694
(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98100559
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1S,2R,3R,4S)-3-[(2-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98296972
(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98371443
(1S,2S,3R,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719754
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99720104) is (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CGXAEUHVOGPLNT-SYQHCUMBSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-9-5-3-4-6-10(9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-8,11-14H,2H2,1H3,(H,17,18)(H,19,20)/t11-,12-,13-,14+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99720104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).