cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate

C13H18O5 — CID 102262890

IUPACcis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate
SMILESC#C[C@]1(C)CC(C(=O)OC)(C(=O)OC)C[C@@H]1OC
InChIInChI=1S/C13H18O5/c1-6-12(2)8-13(10(14)17-4,11(15)18-5)7-9(12)16-3/h1,9H,7-8H2,2-5H3/t9-,12+/m0/s1
InChIKeyVDRBQXGKLKGQRA-JOYOIKCWSA-N
MW254.28 g/mol
LogP0.77
Rot. Bonds3

About cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate

cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 102262890) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID102262890
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namecis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate
SMILESC#C[C@]1(C)CC(C(=O)OC)(C(=O)OC)C[C@@H]1OC
InChIInChI=1S/C13H18O5/c1-6-12(2)8-13(10(14)17-4,11(15)18-5)7-9(12)16-3/h1,9H,7-8H2,2-5H3/t9-,12+/m0/s1
InChIKeyVDRBQXGKLKGQRA-JOYOIKCWSA-N
XLogP0.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
dimethyl (1R,3R,6R)-5,5-dimethyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
CID 135007258
methyl 4-ethynylpiperidine-4-carboxylate
CID 167730747
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
N-(3-methoxy-2,2-dimethylcyclobutyl)prop-2-ynamide
CID 130677750
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
cis-methyl (1S,2S)-1,2-dimethoxycyclopentane-1-carboxylate
CID 68728052
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate (CID 102262890) is cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate is C#C[C@]1(C)CC(C(=O)OC)(C(=O)OC)C[C@@H]1OC.
What is the InChIKey of cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is VDRBQXGKLKGQRA-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H18O5/c1-6-12(2)8-13(10(14)17-4,11(15)18-5)7-9(12)16-3/h1,9H,7-8H2,2-5H3/t9-,12+/m0/s1.
What are the key properties of cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102262890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).