1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine

C15H21F2NO — CID 46207641

IUPAC1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
SMILESCCC(C)N1CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H21F2NO/c1-4-11(2)18-8-7-15(10-18,19-3)12-5-6-13(16)14(17)9-12/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyCIZAWDMBQBQBFY-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.31
Rot. Bonds4

About 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine

1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine (PubChem CID 46207641) has the molecular formula C15H21F2NO and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
PubChem CID46207641
Molecular FormulaC15H21F2NO
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
SMILESCCC(C)N1CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H21F2NO/c1-4-11(2)18-8-7-15(10-18,19-3)12-5-6-13(16)14(17)9-12/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyCIZAWDMBQBQBFY-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
The IUPAC name of 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine (CID 46207641) is 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine.
What is the SMILES notation for 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
The canonical SMILES for 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine is CCC(C)N1CCC(OC)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
The InChIKey is CIZAWDMBQBQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-4-11(2)18-8-7-15(10-18,19-3)12-5-6-13(16)14(17)9-12/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine has a molecular weight of 269.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine is sourced from PubChem (CID 46207641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).