tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate

C16H23FN2O2 — CID 172593674

IUPACtert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1cc(N)cc(F)c1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-7-5-4-6-14(19)11-8-12(17)10-13(18)9-11/h8-10,14H,4-7,18H2,1-3H3
InChIKeyKEESCAOUMQHDCS-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate

tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate (PubChem CID 172593674) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
PubChem CID172593674
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1cc(N)cc(F)c1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-7-5-4-6-14(19)11-8-12(17)10-13(18)9-11/h8-10,14H,4-7,18H2,1-3H3
InChIKeyKEESCAOUMQHDCS-UHFFFAOYSA-N
XLogP3.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
CID 165457136
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029491
tert-butyl (2R)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029440
tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate (CID 172593674) is tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1cc(N)cc(F)c1.
What is the InChIKey of tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is KEESCAOUMQHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-7-5-4-6-14(19)11-8-12(17)10-13(18)9-11/h8-10,14H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 172593674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).