methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate

C14H23NO2 — CID 15939699

IUPACmethyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N2CCCC2)C(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-14(2)10-11(13(16)17-3)6-7-12(14)15-8-4-5-9-15/h6,12H,4-5,7-10H2,1-3H3
InChIKeyGGOHKZLYIUOPCQ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds2

About methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate

methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate (PubChem CID 15939699) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate
PubChem CID15939699
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N2CCCC2)C(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-14(2)10-11(13(16)17-3)6-7-12(14)15-8-4-5-9-15/h6,12H,4-5,7-10H2,1-3H3
InChIKeyGGOHKZLYIUOPCQ-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate (CID 15939699) is methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate is COC(=O)C1=CCC(N2CCCC2)C(C)(C)C1.
What is the InChIKey of methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate?
The InChIKey is GGOHKZLYIUOPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-14(2)10-11(13(16)17-3)6-7-12(14)15-8-4-5-9-15/h6,12H,4-5,7-10H2,1-3H3.
What are the key properties of methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate?
methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 15939699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).