tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate

C16H29F2N3O2 — CID 156866730

IUPACtert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CN2CCNCC2)CC1
InChIInChI=1S/C16H29F2N3O2/c1-15(2,3)23-14(22)21-8-4-13(5-9-21)16(17,18)12-20-10-6-19-7-11-20/h13,19H,4-12H2,1-3H3
InChIKeyKISGZIQMXWQBMV-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate

tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate (PubChem CID 156866730) has the molecular formula C16H29F2N3O2 and a molecular weight of 333.42 g/mol. Its IUPAC name is tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate
PubChem CID156866730
Molecular FormulaC16H29F2N3O2
Molecular Weight333.42 g/mol
Exact Mass333.22
IUPAC Nametert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CN2CCNCC2)CC1
InChIInChI=1S/C16H29F2N3O2/c1-15(2,3)23-14(22)21-8-4-13(5-9-21)16(17,18)12-20-10-6-19-7-11-20/h13,19H,4-12H2,1-3H3
InChIKeyKISGZIQMXWQBMV-UHFFFAOYSA-N
XLogP2.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate (CID 156866730) is tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)CN2CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate?
The InChIKey is KISGZIQMXWQBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2N3O2/c1-15(2,3)23-14(22)21-8-4-13(5-9-21)16(17,18)12-20-10-6-19-7-11-20/h13,19H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate?
tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate has a molecular weight of 333.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156866730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).