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

C15H14ClNO4 — CID 126384852

IUPAC(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1Cl
InChIInChI=1S/C15H14ClNO4/c1-15-7-6-10(21-15)11(14(19)20)12(15)13(18)17-9-5-3-2-4-8(9)16/h2-7,10-12H,1H3,(H,17,18)(H,19,20)/t10-,11-,12+,15+/m1/s1
InChIKeyAXPXUIVYDBFNCB-FJJYHAOUSA-N
MW307.73 g/mol
LogP2.32
Rot. Bonds3

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

(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126384852) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126384852
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1Cl
InChIInChI=1S/C15H14ClNO4/c1-15-7-6-10(21-15)11(14(19)20)12(15)13(18)17-9-5-3-2-4-8(9)16/h2-7,10-12H,1H3,(H,17,18)(H,19,20)/t10-,11-,12+,15+/m1/s1
InChIKeyAXPXUIVYDBFNCB-FJJYHAOUSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381710
(1R,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374965
(1R,2S,3R,4R)-4-methyl-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385375
(1R,2S,3S,4R)-3-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126380543
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126386586
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381480
(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126389795
3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6411803
(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385015
(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385870
(1R,2S,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385866

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126384852) is (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1Cl.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AXPXUIVYDBFNCB-FJJYHAOUSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-15-7-6-10(21-15)11(14(19)20)12(15)13(18)17-9-5-3-2-4-8(9)16/h2-7,10-12H,1H3,(H,17,18)(H,19,20)/t10-,11-,12+,15+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126384852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).