1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid

C17H30F2N2O2 — CID 130279107

IUPAC1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid
SMILESCC(CCC(C)N1CCCC(F)(F)C1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H30F2N2O2/c1-13(20-10-6-15(7-11-20)16(22)23)4-5-14(2)21-9-3-8-17(18,19)12-21/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyNBBOAUAJVBDZAX-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.07
Rot. Bonds6

About 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid

1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid (PubChem CID 130279107) has the molecular formula C17H30F2N2O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid
PubChem CID130279107
Molecular FormulaC17H30F2N2O2
Molecular Weight332.44 g/mol
Exact Mass332.23
IUPAC Name1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid
SMILESCC(CCC(C)N1CCCC(F)(F)C1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H30F2N2O2/c1-13(20-10-6-15(7-11-20)16(22)23)4-5-14(2)21-9-3-8-17(18,19)12-21/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyNBBOAUAJVBDZAX-UHFFFAOYSA-N
XLogP3.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid (CID 130279107) is 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid is CC(CCC(C)N1CCCC(F)(F)C1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NBBOAUAJVBDZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2N2O2/c1-13(20-10-6-15(7-11-20)16(22)23)4-5-14(2)21-9-3-8-17(18,19)12-21/h13-15H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid?
1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-difluoropiperidin-1-yl)hexan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130279107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).