tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate

C16H21FN2O4 — CID 171061967

IUPACtert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(20)11-7-9-18(10-8-11)14-12(17)5-4-6-13(14)19(21)22/h4-6,11H,7-10H2,1-3H3
InChIKeyMKEROPUNOPASPO-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate

tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate (PubChem CID 171061967) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
PubChem CID171061967
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(20)11-7-9-18(10-8-11)14-12(17)5-4-6-13(14)19(21)22/h4-6,11H,7-10H2,1-3H3
InChIKeyMKEROPUNOPASPO-UHFFFAOYSA-N
XLogP3.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate (CID 171061967) is tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2c(F)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is MKEROPUNOPASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(20)11-7-9-18(10-8-11)14-12(17)5-4-6-13(14)19(21)22/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate?
tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 171061967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).