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

C16H16ClNO6 — CID 98211385

IUPAC(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)cc1Cl
InChIInChI=1S/C16H16ClNO6/c1-22-11-6-12(23-2)8(5-7(11)17)18-15(19)13-9-3-4-10(24-9)14(13)16(20)21/h3-6,9-10,13-14H,1-2H3,(H,18,19)(H,20,21)/t9-,10-,13-,14-/m0/s1
InChIKeyPOZZNRSKEPZBQL-NUZBWSBOSA-N
MW353.76 g/mol
LogP1.95
Rot. Bonds5

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

(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98211385) has the molecular formula C16H16ClNO6 and a molecular weight of 353.76 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98211385
Molecular FormulaC16H16ClNO6
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Name(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)cc1Cl
InChIInChI=1S/C16H16ClNO6/c1-22-11-6-12(23-2)8(5-7(11)17)18-15(19)13-9-3-4-10(24-9)14(13)16(20)21/h3-6,9-10,13-14H,1-2H3,(H,18,19)(H,20,21)/t9-,10-,13-,14-/m0/s1
InChIKeyPOZZNRSKEPZBQL-NUZBWSBOSA-N
XLogP1.95
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922221
(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726333
(1R,2R,3R,4S)-3-[(2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221065
(1R,2R,3R,4R)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100817680
(1S,2R,3S,4S)-3-[(2-methoxy-5-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98275176
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341
3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379153
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
(1S,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123638
trans-(1S,2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210572
trans-(1R,2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210573

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98211385) is (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)cc1Cl.
What is the InChIKey of (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is POZZNRSKEPZBQL-NUZBWSBOSA-N. The full InChI is InChI=1S/C16H16ClNO6/c1-22-11-6-12(23-2)8(5-7(11)17)18-15(19)13-9-3-4-10(24-9)14(13)16(20)21/h3-6,9-10,13-14H,1-2H3,(H,18,19)(H,20,21)/t9-,10-,13-,14-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 353.76 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98211385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).