tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate

C13H22F2N2O2 — CID 135284315

IUPACtert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2CCC2(F)F)CC1
InChIInChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)17-8-6-16(7-9-17)10-4-5-13(10,14)15/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyUIFLYGZQYNAZNA-JTQLQIEISA-N
MW276.33 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate

tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate (PubChem CID 135284315) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
PubChem CID135284315
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nametert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2CCC2(F)F)CC1
InChIInChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)17-8-6-16(7-9-17)10-4-5-13(10,14)15/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyUIFLYGZQYNAZNA-JTQLQIEISA-N
XLogP2.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl 3-morpholin-4-yl-7-azaspiro[3.5]nonane-7-carboxylate
CID 176884220
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
CID 174244942
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
1-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 175130528
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate (CID 135284315) is tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H]2CCC2(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate?
The InChIKey is UIFLYGZQYNAZNA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)17-8-6-16(7-9-17)10-4-5-13(10,14)15/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate?
tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate is sourced from PubChem (CID 135284315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).