tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate

C16H23FN4O2 — CID 154546000

IUPACtert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H23FN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-10-11(14(18)19)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3,(H3,18,19)
InChIKeyJHCGMEQFZUZLII-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 154546000) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID154546000
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Nametert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H23FN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-10-11(14(18)19)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3,(H3,18,19)
InChIKeyJHCGMEQFZUZLII-UHFFFAOYSA-N
XLogP2.17
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
4-(4-tert-butylpiperazin-1-yl)-3-fluorobenzenecarboximidamide
CID 61433267
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
CID 169325790
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate (CID 154546000) is tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate is [H]/N=C(\N)c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is JHCGMEQFZUZLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-10-11(14(18)19)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3,(H3,18,19).
What are the key properties of tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 154546000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).