methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate

C14H23NO2 — CID 134980803

IUPACmethyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CCC(C)(C)C1N1CCCC1
InChIInChI=1S/C14H23NO2/c1-14(2)8-6-7-11(13(16)17-3)12(14)15-9-4-5-10-15/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyCCSHXLNHJWTVPE-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.23
Rot. Bonds2

About methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate

methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate (PubChem CID 134980803) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
PubChem CID134980803
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CCC(C)(C)C1N1CCCC1
InChIInChI=1S/C14H23NO2/c1-14(2)8-6-7-11(13(16)17-3)12(14)15-9-4-5-10-15/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyCCSHXLNHJWTVPE-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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 6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134979743
methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134980713
Methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
CID 134980804
Methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980809
methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980810
ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134991254
Ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134992023
methyl (5S,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134992140
(2-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid methyl ester
CID 579056
Methyl 2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 13538149
Ethyl 1-methyl-2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10037171
ethyl 1-[(E)-prop-1-enyl]-2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10061318

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate (CID 134980803) is methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate is COC(=O)C1C=CCC(C)(C)C1N1CCCC1.
What is the InChIKey of methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The InChIKey is CCSHXLNHJWTVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-14(2)8-6-7-11(13(16)17-3)12(14)15-9-4-5-10-15/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.23, 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-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134980803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).