[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate

C10H13NO2 — CID 123290832

IUPAC[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate
SMILES[C-]#[N+]C1=CCC[C@H](OC(=O)CC)C1
InChIInChI=1S/C10H13NO2/c1-3-10(12)13-9-6-4-5-8(7-9)11-2/h5,9H,3-4,6-7H2,1H3/t9-/m0/s1
InChIKeyGQYABBXPIBKBNK-VIFPVBQESA-N
MW179.22 g/mol
LogP2.30
Rot. Bonds2

About [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate

[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate (PubChem CID 123290832) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate.

Molecular Properties

Compound Name[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate
PubChem CID123290832
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate
SMILES[C-]#[N+]C1=CCC[C@H](OC(=O)CC)C1
InChIInChI=1S/C10H13NO2/c1-3-10(12)13-9-6-4-5-8(7-9)11-2/h5,9H,3-4,6-7H2,1H3/t9-/m0/s1
InChIKeyGQYABBXPIBKBNK-VIFPVBQESA-N
XLogP2.30
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate 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

(3-oxocyclopentyl) propanoate
CID 91481341
(3-methylidenecyclohexyl) propanoate
CID 165014730
cyclohexyl propanoate;dihydrochloride
CID 172803130
acetamide;cyclopentyl propanoate
CID 143322096
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
pyrrolidin-3-yl propanoate
CID 53409832
(5,6-dibenzylcyclopentadecyl) propanoate
CID 175150185
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
cyclohex-2-en-1-yl propanoate
CID 10986464
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate?
The IUPAC name of [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate (CID 123290832) is [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate.
What is the SMILES notation for [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate?
The canonical SMILES for [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate is [C-]#[N+]C1=CCC[C@H](OC(=O)CC)C1.
What is the InChIKey of [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate?
The InChIKey is GQYABBXPIBKBNK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-10(12)13-9-6-4-5-8(7-9)11-2/h5,9H,3-4,6-7H2,1H3/t9-/m0/s1.
What are the key properties of [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate?
[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate has a molecular weight of 179.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate is sourced from PubChem (CID 123290832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).