1-cyanoethyl oxolane-2-carboxylate

C8H11NO3 — CID 130634769

IUPAC1-cyanoethyl oxolane-2-carboxylate
SMILESCC(C#N)OC(=O)C1CCCO1
InChIInChI=1S/C8H11NO3/c1-6(5-9)12-8(10)7-3-2-4-11-7/h6-7H,2-4H2,1H3
InChIKeySEUGMGKYUWDEDD-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.62
Rot. Bonds2

About 1-cyanoethyl oxolane-2-carboxylate

1-cyanoethyl oxolane-2-carboxylate (PubChem CID 130634769) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-cyanoethyl oxolane-2-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl oxolane-2-carboxylate
PubChem CID130634769
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-cyanoethyl oxolane-2-carboxylate
SMILESCC(C#N)OC(=O)C1CCCO1
InChIInChI=1S/C8H11NO3/c1-6(5-9)12-8(10)7-3-2-4-11-7/h6-7H,2-4H2,1H3
InChIKeySEUGMGKYUWDEDD-UHFFFAOYSA-N
XLogP0.62
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyanoethyl oxolane-2-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

butan-2-yl oxolane-2-carboxylate
CID 134916565
1-cyanoethyl cyclopentanecarboxylate
CID 83695105
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 1431917
1-cyanoethyl oxetane-3-carboxylate
CID 130754671
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 8729638
1-(propylamino)propan-2-yl oxolane-2-carboxylate
CID 82532677
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729981
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729869
(2R)-N-[(1S)-1-cyanopropyl]oxolane-2-carboxamide
CID 131134603
N-(2-cyanopropyl)oxane-2-carboxamide
CID 62652934
2-(oxane-2-carbonyl)butanenitrile
CID 62214799
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl oxolane-2-carboxylate?
The IUPAC name of 1-cyanoethyl oxolane-2-carboxylate (CID 130634769) is 1-cyanoethyl oxolane-2-carboxylate.
What is the SMILES notation for 1-cyanoethyl oxolane-2-carboxylate?
The canonical SMILES for 1-cyanoethyl oxolane-2-carboxylate is CC(C#N)OC(=O)C1CCCO1.
What is the InChIKey of 1-cyanoethyl oxolane-2-carboxylate?
The InChIKey is SEUGMGKYUWDEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(5-9)12-8(10)7-3-2-4-11-7/h6-7H,2-4H2,1H3.
What are the key properties of 1-cyanoethyl oxolane-2-carboxylate?
1-cyanoethyl oxolane-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl oxolane-2-carboxylate is sourced from PubChem (CID 130634769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).