cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate

C10H15O4- — CID 71423369

IUPACcis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/p-1/t7-,8+/m1/s1
InChIKeyXGRJGTBLDJAHTL-SFYZADRCSA-M
MW199.23 g/mol
LogP0.11
Rot. Bonds3

About cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate

cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate (PubChem CID 71423369) has the molecular formula C10H15O4- and a molecular weight of 199.23 g/mol. Its IUPAC name is cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
PubChem CID71423369
Molecular FormulaC10H15O4-
Molecular Weight199.23 g/mol
Exact Mass199.10
IUPAC Namecis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/p-1/t7-,8+/m1/s1
InChIKeyXGRJGTBLDJAHTL-SFYZADRCSA-M
XLogP0.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate 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

trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
CID 7052246
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate (CID 71423369) is cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate?
The InChIKey is XGRJGTBLDJAHTL-SFYZADRCSA-M. The full InChI is InChI=1S/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/p-1/t7-,8+/m1/s1.
What are the key properties of cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate?
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate has a molecular weight of 199.23 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate is sourced from PubChem (CID 71423369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).