ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate

C13H17NO3 — CID 10681253

IUPACethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C#N)C(=O)C(C(=O)OCC)CC1C
InChIInChI=1S/C13H17NO3/c1-4-6-13(8-14)9(3)7-10(11(13)15)12(16)17-5-2/h4,9-10H,1,5-7H2,2-3H3
InChIKeyQJJKMMVOTFOMTL-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate

ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 10681253) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate
PubChem CID10681253
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C#N)C(=O)C(C(=O)OCC)CC1C
InChIInChI=1S/C13H17NO3/c1-4-6-13(8-14)9(3)7-10(11(13)15)12(16)17-5-2/h4,9-10H,1,5-7H2,2-3H3
InChIKeyQJJKMMVOTFOMTL-UHFFFAOYSA-N
XLogP1.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-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

methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
CID 134965689
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
Methyl 2,2-dimethyl-5-oxo-4-prop-2-enylcyclopentane-1-carboxylate
CID 13697868
Methyl 2-cyano-5-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 20334525
Isobutyl 2-cyano-5-norbornene-2-carboxylate
CID 21419268
1-Allyl-5-cyanomethyl-2-oxo-cyclopentanecarboxylic acid methyl ester
CID 54197337
ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate
CID 89007803
Ethyl 2-oxo-1,3-bis(prop-2-enyl)cyclopentane-1-carboxylate
CID 236036
cis-ethyl (1S,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 10655414
Diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11140023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate (CID 10681253) is ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate is C=CCC1(C#N)C(=O)C(C(=O)OCC)CC1C.
What is the InChIKey of ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is QJJKMMVOTFOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-6-13(8-14)9(3)7-10(11(13)15)12(16)17-5-2/h4,9-10H,1,5-7H2,2-3H3.
What are the key properties of ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate?
ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 10681253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).