dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate

C12H17NO4 — CID 11436379

IUPACdimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C)(CC#N)C1
InChIInChI=1S/C12H17NO4/c1-11(6-7-13)4-5-12(8-11,9(14)16-2)10(15)17-3/h4-6,8H2,1-3H3
InChIKeyAQOUVPKEYXWAOZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.42
Rot. Bonds3

About dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate

dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 11436379) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID11436379
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C)(CC#N)C1
InChIInChI=1S/C12H17NO4/c1-11(6-7-13)4-5-12(8-11,9(14)16-2)10(15)17-3/h4-6,8H2,1-3H3
InChIKeyAQOUVPKEYXWAOZ-UHFFFAOYSA-N
XLogP1.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
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methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
2-[3-hydroxy-1-[(1-methylcyclopropyl)methyl]azetidin-3-yl]acetonitrile
CID 130693341
2-cyano-N-[(1-methylcyclopropyl)methyl]acetamide
CID 104919970
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
CID 178102236
dimethyl 2-(cyanomethyl)-3,4-dihydro-1H-naphthalene-2,7-dicarboxylate
CID 122619562
[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate
CID 156506793
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
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methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate (CID 11436379) is dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(C)(CC#N)C1.
What is the InChIKey of dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is AQOUVPKEYXWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-11(6-7-13)4-5-12(8-11,9(14)16-2)10(15)17-3/h4-6,8H2,1-3H3.
What are the key properties of dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate?
dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(cyanomethyl)-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11436379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).