methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate

C21H28FNO2 — CID 15056965

IUPACmethyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)c(C)c2)=CC(N2CCCC2)CC1(C)C
InChIInChI=1S/C21H28FNO2/c1-14-11-15(7-8-18(14)22)17-12-16(23-9-5-6-10-23)13-21(2,3)19(17)20(24)25-4/h7-8,11-12,16,19H,5-6,9-10,13H2,1-4H3
InChIKeyXRSHOWVGURNCLQ-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.20
Rot. Bonds3

About methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate

methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate (PubChem CID 15056965) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
PubChem CID15056965
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)c(C)c2)=CC(N2CCCC2)CC1(C)C
InChIInChI=1S/C21H28FNO2/c1-14-11-15(7-8-18(14)22)17-12-16(23-9-5-6-10-23)13-21(2,3)19(17)20(24)25-4/h7-8,11-12,16,19H,5-6,9-10,13H2,1-4H3
InChIKeyXRSHOWVGURNCLQ-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate (CID 15056965) is methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate is COC(=O)C1C(c2ccc(F)c(C)c2)=CC(N2CCCC2)CC1(C)C.
What is the InChIKey of methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
The InChIKey is XRSHOWVGURNCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-14-11-15(7-8-18(14)22)17-12-16(23-9-5-6-10-23)13-21(2,3)19(17)20(24)25-4/h7-8,11-12,16,19H,5-6,9-10,13H2,1-4H3.
What are the key properties of methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate?
methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 15056965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).