cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

C16H25NO3 — CID 60527234

IUPACcyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)C(=O)N1CCCC1C(=O)OCC1CC=CCC1
InChIInChI=1S/C16H25NO3/c1-12(2)15(18)17-10-6-9-14(17)16(19)20-11-13-7-4-3-5-8-13/h3-4,12-14H,5-11H2,1-2H3
InChIKeyJXPYHPKCUZKSLD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.53
Rot. Bonds4

About cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 60527234) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID60527234
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namecyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)C(=O)N1CCCC1C(=O)OCC1CC=CCC1
InChIInChI=1S/C16H25NO3/c1-12(2)15(18)17-10-6-9-14(17)16(19)20-11-13-7-4-3-5-8-13/h3-4,12-14H,5-11H2,1-2H3
InChIKeyJXPYHPKCUZKSLD-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-(cyclohex-3-en-1-yl)-N-(propan-2-yl)formamido)acetate
CID 54941883
(4Z,6S,7R,12Z,14R,15S,19R)-7,15-dimethoxy-6,14-dimethyl-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758248
(4Z,6R,7R,12Z,14R,18R)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione
CID 16758263
(4Z,6R,7S,12Z,14S,15R,19R)-7,15-dimethoxy-6,14-dimethyl-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758279
(4Z,6R,7S,12Z,14S,15S,19R)-7,15-dimethoxy-6,14-dimethyl-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758281
(3S,8Z,10R,11S,15R)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadec-8-ene-2,6,14-trione
CID 16758335
(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
CID 16758336
(3S,8Z,10S,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
CID 16758337
(3S,8Z,10S,11R,15R)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadec-8-ene-2,6,14-trione
CID 16758338
methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 154252011
Ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5ene-3-carboxylate
CID 85185900
methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
CID 122372190

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 60527234) is cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is CC(C)C(=O)N1CCCC1C(=O)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is JXPYHPKCUZKSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)15(18)17-10-6-9-14(17)16(19)20-11-13-7-4-3-5-8-13/h3-4,12-14H,5-11H2,1-2H3.
What are the key properties of cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 60527234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).