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

C18H21NO6 — CID 11900848

IUPAC(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2O3)cc1OC
InChIInChI=1S/C18H21NO6/c1-23-11-4-3-10(9-14(11)24-2)7-8-19-17(20)15-12-5-6-13(25-12)16(15)18(21)22/h3-6,9,12-13,15-16H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1
InChIKeyMKPBSJITNRALDA-VRKREXBASA-N
MW347.37 g/mol
LogP1.02
Rot. Bonds7

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

(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11900848) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11900848
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2O3)cc1OC
InChIInChI=1S/C18H21NO6/c1-23-11-4-3-10(9-14(11)24-2)7-8-19-17(20)15-12-5-6-13(25-12)16(15)18(21)22/h3-6,9,12-13,15-16H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1
InChIKeyMKPBSJITNRALDA-VRKREXBASA-N
XLogP1.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-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

3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470067
(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389048
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11900848) is (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(CCNC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2O3)cc1OC.
What is the InChIKey of (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MKPBSJITNRALDA-VRKREXBASA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-11-4-3-10(9-14(11)24-2)7-8-19-17(20)15-12-5-6-13(25-12)16(15)18(21)22/h3-6,9,12-13,15-16H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11900848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).