tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C15H21F2N3O2 — CID 67284193

IUPACtert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)F)cn2)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-8-6-19(7-9-20)12-5-4-11(10-18-12)13(16)17/h4-5,10,13H,6-9H2,1-3H3
InChIKeyHNAVGSRJWMONNT-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67284193) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67284193
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)F)cn2)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-8-6-19(7-9-20)12-5-4-11(10-18-12)13(16)17/h4-5,10,13H,6-9H2,1-3H3
InChIKeyHNAVGSRJWMONNT-UHFFFAOYSA-N
XLogP3.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
methyl 4-(5-propan-2-yl-2-pyridinyl)piperazine-1-carboxylate
CID 165380767
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 90809141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 67284193) is tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HNAVGSRJWMONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-8-6-19(7-9-20)12-5-4-11(10-18-12)13(16)17/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67284193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).