tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate

C15H26F2N4O2 — CID 104954030

IUPACtert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate
SMILESCc1nn(C)c(C)c1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26F2N4O2/c1-10-12(11(2)21(6)20-10)7-18-8-15(16,17)9-19-13(22)23-14(3,4)5/h18H,7-9H2,1-6H3,(H,19,22)
InChIKeyLBIPZQMZOLPTHL-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate (PubChem CID 104954030) has the molecular formula C15H26F2N4O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate
PubChem CID104954030
Molecular FormulaC15H26F2N4O2
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate
SMILESCc1nn(C)c(C)c1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26F2N4O2/c1-10-12(11(2)21(6)20-10)7-18-8-15(16,17)9-19-13(22)23-14(3,4)5/h18H,7-9H2,1-6H3,(H,19,22)
InChIKeyLBIPZQMZOLPTHL-UHFFFAOYSA-N
XLogP2.29
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate (CID 104954030) is tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate is Cc1nn(C)c(C)c1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is LBIPZQMZOLPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N4O2/c1-10-12(11(2)21(6)20-10)7-18-8-15(16,17)9-19-13(22)23-14(3,4)5/h18H,7-9H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104954030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).