tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate

C16H24FN3O3 — CID 176897650

IUPACtert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1c(N)ccc(C2CNCCN2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(21)20-8-7-19-9-12(20)10-5-6-11(18)14(22-4)13(10)17/h5-6,12,19H,7-9,18H2,1-4H3
InChIKeyZUNDMXFMEMGIFK-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate

tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 176897650) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
PubChem CID176897650
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1c(N)ccc(C2CNCCN2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(21)20-8-7-19-9-12(20)10-5-6-11(18)14(22-4)13(10)17/h5-6,12,19H,7-9,18H2,1-4H3
InChIKeyZUNDMXFMEMGIFK-UHFFFAOYSA-N
XLogP2.30
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(1-benzofuran-4-yl)piperazine-1-carboxylate
CID 22277253
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
CID 90909881
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)piperazine-1-carboxylate
CID 169083058
tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 175591730
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
CID 86654626
tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 175980399

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate (CID 176897650) is tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate is COc1c(N)ccc(C2CNCCN2C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is ZUNDMXFMEMGIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-16(2,3)23-15(21)20-8-7-19-9-12(20)10-5-6-11(18)14(22-4)13(10)17/h5-6,12,19H,7-9,18H2,1-4H3.
What are the key properties of tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate?
tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 176897650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).