[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate

C16H21FN4O4 — CID 175537838

IUPAC[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(CC2CN(c3ccc([N+](=O)[O-])cc3F)C2)CC1
InChIInChI=1S/C16H21FN4O4/c17-14-7-12(21(23)24)1-2-15(14)20-9-11(10-20)8-19-5-3-13(4-6-19)25-16(18)22/h1-2,7,11,13H,3-6,8-10H2,(H2,18,22)
InChIKeyOTNXXPSHDVBNGT-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.73
Rot. Bonds5

About [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate

[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate (PubChem CID 175537838) has the molecular formula C16H21FN4O4 and a molecular weight of 352.37 g/mol. Its IUPAC name is [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate
PubChem CID175537838
Molecular FormulaC16H21FN4O4
Molecular Weight352.37 g/mol
Exact Mass352.15
IUPAC Name[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(CC2CN(c3ccc([N+](=O)[O-])cc3F)C2)CC1
InChIInChI=1S/C16H21FN4O4/c17-14-7-12(21(23)24)1-2-15(14)20-9-11(10-20)8-19-5-3-13(4-6-19)25-16(18)22/h1-2,7,11,13H,3-6,8-10H2,(H2,18,22)
InChIKeyOTNXXPSHDVBNGT-UHFFFAOYSA-N
XLogP1.73
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91380231
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465243
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate (CID 175537838) is [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate is NC(=O)OC1CCN(CC2CN(c3ccc([N+](=O)[O-])cc3F)C2)CC1.
What is the InChIKey of [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate?
The InChIKey is OTNXXPSHDVBNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O4/c17-14-7-12(21(23)24)1-2-15(14)20-9-11(10-20)8-19-5-3-13(4-6-19)25-16(18)22/h1-2,7,11,13H,3-6,8-10H2,(H2,18,22).
What are the key properties of [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate?
[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate has a molecular weight of 352.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).