tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate

C15H21F2N3O2 — CID 104933334

IUPACtert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(F)c2N)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)12-9-10(16)8-11(17)13(12)18/h8-9H,4-7,18H2,1-3H3
InChIKeyXGGGAWROLFTTGT-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate (PubChem CID 104933334) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
PubChem CID104933334
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(F)c2N)CC1
InChIInChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)12-9-10(16)8-11(17)13(12)18/h8-9H,4-7,18H2,1-3H3
InChIKeyXGGGAWROLFTTGT-UHFFFAOYSA-N
XLogP2.60
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69056221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate (CID 104933334) is tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(F)c2N)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate?
The InChIKey is XGGGAWROLFTTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)12-9-10(16)8-11(17)13(12)18/h8-9H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 104933334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).