tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate

C16H21FN2O5 — CID 118429685

IUPACtert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C16H21FN2O5/c1-16(2,3)24-15(20)18-9-7-11(8-10-18)23-13-6-4-5-12(14(13)17)19(21)22/h4-6,11H,7-10H2,1-3H3
InChIKeyMJHRXCCYWULIQY-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate

tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate (PubChem CID 118429685) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
PubChem CID118429685
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nametert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C16H21FN2O5/c1-16(2,3)24-15(20)18-9-7-11(8-10-18)23-13-6-4-5-12(14(13)17)19(21)22/h4-6,11H,7-10H2,1-3H3
InChIKeyMJHRXCCYWULIQY-UHFFFAOYSA-N
XLogP3.51
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.51
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'}

Analyze tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-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 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate
CID 67037850
tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate
CID 118913716
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
CID 23659015
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate (CID 118429685) is tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate?
The InChIKey is MJHRXCCYWULIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-16(2,3)24-15(20)18-9-7-11(8-10-18)23-13-6-4-5-12(14(13)17)19(21)22/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 118429685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).