4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid

C16H27F2NO4 — CID 90418908

IUPAC4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid
SMILESCC(=O)OC1(CCC(C)(F)F)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H27F2NO4/c1-11(20)23-16(7-6-15(5,17)18)8-9-19(13(21)22)12(10-16)14(2,3)4/h12H,6-10H2,1-5H3,(H,21,22)
InChIKeyJMSNVSKRISRLLG-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.91
Rot. Bonds4

About 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid

4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid (PubChem CID 90418908) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid
PubChem CID90418908
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid
SMILESCC(=O)OC1(CCC(C)(F)F)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H27F2NO4/c1-11(20)23-16(7-6-15(5,17)18)8-9-19(13(21)22)12(10-16)14(2,3)4/h12H,6-10H2,1-5H3,(H,21,22)
InChIKeyJMSNVSKRISRLLG-UHFFFAOYSA-N
XLogP3.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid (CID 90418908) is 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid is CC(=O)OC1(CCC(C)(F)F)CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid?
The InChIKey is JMSNVSKRISRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-11(20)23-16(7-6-15(5,17)18)8-9-19(13(21)22)12(10-16)14(2,3)4/h12H,6-10H2,1-5H3,(H,21,22).
What are the key properties of 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid?
4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid has a molecular weight of 335.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90418908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).