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

C15H14ClNO4 — CID 100694137

IUPAC(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C15H14ClNO4/c1-7-8(16)3-2-4-9(7)17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h2-6,10-13H,1H3,(H,17,18)(H,19,20)/t10-,11-,12+,13+/m1/s1
InChIKeyHVIFAXMXRFHMBW-NDBYEHHHSA-N
MW307.73 g/mol
LogP2.24
Rot. Bonds3

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

(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100694137) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100694137
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C15H14ClNO4/c1-7-8(16)3-2-4-9(7)17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h2-6,10-13H,1H3,(H,17,18)(H,19,20)/t10-,11-,12+,13+/m1/s1
InChIKeyHVIFAXMXRFHMBW-NDBYEHHHSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)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

(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98094328
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720104
(1S,2R,3R,4S)-3-[(2-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98296972
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98211385
(1S,2S,3R,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719754
(1R,2R,3R,4R)-3-[(2-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720915
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724804
(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98371443

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100694137) is (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1c(Cl)cccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HVIFAXMXRFHMBW-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-7-8(16)3-2-4-9(7)17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h2-6,10-13H,1H3,(H,17,18)(H,19,20)/t10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).