4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C15H25F2NO4 — CID 69471157

IUPAC4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCCC(F)F)CC1C(=O)O
InChIInChI=1S/C15H25F2NO4/c1-15(2,3)22-14(21)18-8-7-10(5-4-6-12(16)17)9-11(18)13(19)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyPUWIPDNLGMRQSH-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.52
Rot. Bonds5

About 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 69471157) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID69471157
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCCC(F)F)CC1C(=O)O
InChIInChI=1S/C15H25F2NO4/c1-15(2,3)22-14(21)18-8-7-10(5-4-6-12(16)17)9-11(18)13(19)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyPUWIPDNLGMRQSH-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 69471157) is 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CCCC(F)F)CC1C(=O)O.
What is the InChIKey of 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is PUWIPDNLGMRQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-15(2,3)22-14(21)18-8-7-10(5-4-6-12(16)17)9-11(18)13(19)20/h10-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 69471157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).