ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate

C11H14N2O4 — CID 91236922

IUPACethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)CC1C(=O)NCC#N
InChIInChI=1S/C11H14N2O4/c1-2-17-11(16)9-6-7(14)5-8(9)10(15)13-4-3-12/h8-9H,2,4-6H2,1H3,(H,13,15)
InChIKeyISHCSCAZWNAOSU-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.22
Rot. Bonds4

About ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate

ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate (PubChem CID 91236922) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate
PubChem CID91236922
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)CC1C(=O)NCC#N
InChIInChI=1S/C11H14N2O4/c1-2-17-11(16)9-6-7(14)5-8(9)10(15)13-4-3-12/h8-9H,2,4-6H2,1H3,(H,13,15)
InChIKeyISHCSCAZWNAOSU-UHFFFAOYSA-N
XLogP-0.22
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
ethyl (1R,2R,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-(cyanomethylcarbamoyl)cyclopentane-1-carboxylate
CID 87204731
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate
CID 46214799
N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
CID 130606500
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
N-(cyanomethyl)-5-oxopyrrolidine-2-carboxamide
CID 515622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate (CID 91236922) is ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate is CCOC(=O)C1CC(=O)CC1C(=O)NCC#N.
What is the InChIKey of ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate?
The InChIKey is ISHCSCAZWNAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-17-11(16)9-6-7(14)5-8(9)10(15)13-4-3-12/h8-9H,2,4-6H2,1H3,(H,13,15).
What are the key properties of ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate?
ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate has a molecular weight of 238.24 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 91236922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).