(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid

C14H16O4 — CID 139059695

IUPAC(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid
SMILESCCOC(=O)C1=CCC2=C(C=C1)C[C@H](C(=O)O)C2
InChIInChI=1S/C14H16O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-5,12H,2,6-8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyUPFOUXOXYLERQX-LBPRGKRZSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds3

About (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid

(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid (PubChem CID 139059695) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid
PubChem CID139059695
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid
SMILESCCOC(=O)C1=CCC2=C(C=C1)C[C@H](C(=O)O)C2
InChIInChI=1S/C14H16O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-5,12H,2,6-8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyUPFOUXOXYLERQX-LBPRGKRZSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-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

ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 142650575
ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143394539
3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 118689658
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 2H-pyran-5-carboxylate
CID 56632692
ethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
CID 173206927
triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 121367126
ethyl 5-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873834
ethyl 3aH-indene-2-carboxylate
CID 43811245

Frequently Asked Questions

What is the IUPAC name of (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid?
The IUPAC name of (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid (CID 139059695) is (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid.
What is the SMILES notation for (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid?
The canonical SMILES for (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid is CCOC(=O)C1=CCC2=C(C=C1)C[C@H](C(=O)O)C2.
What is the InChIKey of (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid?
The InChIKey is UPFOUXOXYLERQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-5,12H,2,6-8H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid?
(2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-ethoxycarbonyl-1,2,3,4-tetrahydroazulene-2-carboxylic acid is sourced from PubChem (CID 139059695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).