2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid

C16H29F2N3O2 — CID 87686889

IUPAC2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCN(CC(F)F)CC2)CCN1C(=O)O
InChIInChI=1S/C16H29F2N3O2/c1-16(2,3)13-10-12(4-5-21(13)15(22)23)20-8-6-19(7-9-20)11-14(17)18/h12-14H,4-11H2,1-3H3,(H,22,23)
InChIKeyCOWNUPMNNSCHEA-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.43
Rot. Bonds3

About 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 87686889) has the molecular formula C16H29F2N3O2 and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
PubChem CID87686889
Molecular FormulaC16H29F2N3O2
Molecular Weight333.42 g/mol
Exact Mass333.22
IUPAC Name2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCN(CC(F)F)CC2)CCN1C(=O)O
InChIInChI=1S/C16H29F2N3O2/c1-16(2,3)13-10-12(4-5-21(13)15(22)23)20-8-6-19(7-9-20)11-14(17)18/h12-14H,4-11H2,1-3H3,(H,22,23)
InChIKeyCOWNUPMNNSCHEA-UHFFFAOYSA-N
XLogP2.43
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid (CID 87686889) is 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(N2CCN(CC(F)F)CC2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is COWNUPMNNSCHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2N3O2/c1-16(2,3)13-10-12(4-5-21(13)15(22)23)20-8-6-19(7-9-20)11-14(17)18/h12-14H,4-11H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 333.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87686889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).