2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid

C15H25F2NO3 — CID 178086986

IUPAC2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCCC1C(F)(F)C1CCOCC1
InChIInChI=1S/C15H25F2NO3/c1-10(2)13(14(19)20)18-7-3-4-12(18)15(16,17)11-5-8-21-9-6-11/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyBUDMYMAHDJHKGI-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.62
Rot. Bonds5

About 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid

2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 178086986) has the molecular formula C15H25F2NO3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID178086986
Molecular FormulaC15H25F2NO3
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Name2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCCC1C(F)(F)C1CCOCC1
InChIInChI=1S/C15H25F2NO3/c1-10(2)13(14(19)20)18-7-3-4-12(18)15(16,17)11-5-8-21-9-6-11/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyBUDMYMAHDJHKGI-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid (CID 178086986) is 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCCC1C(F)(F)C1CCOCC1.
What is the InChIKey of 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is BUDMYMAHDJHKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO3/c1-10(2)13(14(19)20)18-7-3-4-12(18)15(16,17)11-5-8-21-9-6-11/h10-13H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 178086986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).