tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate

C17H24FN3O4 — CID 70649818

IUPACtert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)19-11-12-7-9-20(10-8-12)15-13(18)5-4-6-14(15)21(23)24/h4-6,12H,7-11H2,1-3H3,(H,19,22)
InChIKeyPFIMABNVCKRKTD-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate (PubChem CID 70649818) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
PubChem CID70649818
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Nametert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)19-11-12-7-9-20(10-8-12)15-13(18)5-4-6-14(15)21(23)24/h4-6,12H,7-11H2,1-3H3,(H,19,22)
InChIKeyPFIMABNVCKRKTD-UHFFFAOYSA-N
XLogP3.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
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 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
CID 157248254
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845
tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate
CID 158935948
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate (CID 70649818) is tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2c(F)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is PFIMABNVCKRKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)19-11-12-7-9-20(10-8-12)15-13(18)5-4-6-14(15)21(23)24/h4-6,12H,7-11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 353.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 70649818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).