tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate

C17H23FN2O5 — CID 53255950

IUPACtert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(21)19-9-7-12(8-10-19)11-24-15-13(18)5-4-6-14(15)20(22)23/h4-6,12H,7-11H2,1-3H3
InChIKeyFSYXZXDPNBXJCZ-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 53255950) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
PubChem CID53255950
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Nametert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(21)19-9-7-12(8-10-19)11-24-15-13(18)5-4-6-14(15)20(22)23/h4-6,12H,7-11H2,1-3H3
InChIKeyFSYXZXDPNBXJCZ-UHFFFAOYSA-N
XLogP3.76
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.76
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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Related Compounds

tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 169367824
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate (CID 53255950) is tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2c(F)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is FSYXZXDPNBXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-17(2,3)25-16(21)19-9-7-12(8-10-19)11-24-15-13(18)5-4-6-14(15)20(22)23/h4-6,12H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.76, 4 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-6-nitrophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 53255950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).