tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate

C17H25FN2O2 — CID 58255168

IUPACtert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(N)c(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25FN2O2/c1-11-9-15(19)14(18)10-13(11)12-5-7-20(8-6-12)16(21)22-17(2,3)4/h9-10,12H,5-8,19H2,1-4H3
InChIKeyODCODEGNTODQMS-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 58255168) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID58255168
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(N)c(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25FN2O2/c1-11-9-15(19)14(18)10-13(11)12-5-7-20(8-6-12)16(21)22-17(2,3)4/h9-10,12H,5-8,19H2,1-4H3
InChIKeyODCODEGNTODQMS-UHFFFAOYSA-N
XLogP3.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 58255168) is tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate is Cc1cc(N)c(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is ODCODEGNTODQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-11-9-15(19)14(18)10-13(11)12-5-7-20(8-6-12)16(21)22-17(2,3)4/h9-10,12H,5-8,19H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58255168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).