3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

C21H35F2NO4 — CID 145259661

IUPAC3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCC1CN(C(=O)O)CC1(F)F.COC1CCCCC1C1(C)OC1CC=C(C)C
InChIInChI=1S/C15H26O2.C6H9F2NO2/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;1-4-2-9(5(10)11)3-6(4,7)8/h9,12-14H,5-8,10H2,1-4H3;4H,2-3H2,1H3,(H,10,11)
InChIKeyGVACPMPFWCVJEC-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.96
Rot. Bonds4

About 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (PubChem CID 145259661) has the molecular formula C21H35F2NO4 and a molecular weight of 403.51 g/mol. Its IUPAC name is 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.

Molecular Properties

Compound Name3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
PubChem CID145259661
Molecular FormulaC21H35F2NO4
Molecular Weight403.51 g/mol
Exact Mass403.25
IUPAC Name3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCC1CN(C(=O)O)CC1(F)F.COC1CCCCC1C1(C)OC1CC=C(C)C
InChIInChI=1S/C15H26O2.C6H9F2NO2/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;1-4-2-9(5(10)11)3-6(4,7)8/h9,12-14H,5-8,10H2,1-4H3;4H,2-3H2,1H3,(H,10,11)
InChIKeyGVACPMPFWCVJEC-UHFFFAOYSA-N
XLogP4.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The IUPAC name of 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (CID 145259661) is 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.
What is the SMILES notation for 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The canonical SMILES for 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is CC1CN(C(=O)O)CC1(F)F.COC1CCCCC1C1(C)OC1CC=C(C)C.
What is the InChIKey of 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The InChIKey is GVACPMPFWCVJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2.C6H9F2NO2/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;1-4-2-9(5(10)11)3-6(4,7)8/h9,12-14H,5-8,10H2,1-4H3;4H,2-3H2,1H3,(H,10,11).
What are the key properties of 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane has a molecular weight of 403.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylpyrrolidine-1-carboxylic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is sourced from PubChem (CID 145259661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).