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

C15H13BrClNO4 — CID 126374965

IUPAC(1R,2R,3S,4S)-3-[(4-bromo-3-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)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H13BrClNO4/c1-15-5-4-10(22-15)11(14(20)21)12(15)13(19)18-7-2-3-8(16)9(17)6-7/h2-6,10-12H,1H3,(H,18,19)(H,20,21)/t10-,11+,12-,15+/m1/s1
InChIKeyOWZBIFNLXGZBNZ-ZAZJYDDPSA-N
MW386.63 g/mol
LogP3.09
Rot. Bonds3

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

(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126374965) has the molecular formula C15H13BrClNO4 and a molecular weight of 386.63 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126374965
Molecular FormulaC15H13BrClNO4
Molecular Weight386.63 g/mol
Exact Mass384.97
IUPAC Name(1R,2R,3S,4S)-3-[(4-bromo-3-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)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H13BrClNO4/c1-15-5-4-10(22-15)11(14(20)21)12(15)13(19)18-7-2-3-8(16)9(17)6-7/h2-6,10-12H,1H3,(H,18,19)(H,20,21)/t10-,11+,12-,15+/m1/s1
InChIKeyOWZBIFNLXGZBNZ-ZAZJYDDPSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 53.09
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,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
(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,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126384852
(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,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
(1R,2R,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385862
(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 100991266
(1S,2R,3R,4R)-3-[(4-bromo-3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6554177
(1R,2R,3R,4R)-3-[[(4-acetamidobenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385847
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381710

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[(4-bromo-3-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)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OWZBIFNLXGZBNZ-ZAZJYDDPSA-N. The full InChI is InChI=1S/C15H13BrClNO4/c1-15-5-4-10(22-15)11(14(20)21)12(15)13(19)18-7-2-3-8(16)9(17)6-7/h2-6,10-12H,1H3,(H,18,19)(H,20,21)/t10-,11+,12-,15+/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 386.63 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126374965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).