ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate

C14H16FNO4 — CID 164869402

IUPACethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
SMILESCCOC(=O)CC1(c2cccc([N+](=O)[O-])c2)CC(F)C1
InChIInChI=1S/C14H16FNO4/c1-2-20-13(17)9-14(7-11(15)8-14)10-4-3-5-12(6-10)16(18)19/h3-6,11H,2,7-9H2,1H3
InChIKeyGWNUSRCHNGHIJF-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate

ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate (PubChem CID 164869402) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
PubChem CID164869402
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
SMILESCCOC(=O)CC1(c2cccc([N+](=O)[O-])c2)CC(F)C1
InChIInChI=1S/C14H16FNO4/c1-2-20-13(17)9-14(7-11(15)8-14)10-4-3-5-12(6-10)16(18)19/h3-6,11H,2,7-9H2,1H3
InChIKeyGWNUSRCHNGHIJF-UHFFFAOYSA-N
XLogP2.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 22141336
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
CID 139349935
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
ethyl 2-[3-hydroxy-1-(4-hydroxyphenyl)cyclobutyl]acetate
CID 121268495
ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
CID 142749706
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate?
The IUPAC name of ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate (CID 164869402) is ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate.
What is the SMILES notation for ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate?
The canonical SMILES for ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate is CCOC(=O)CC1(c2cccc([N+](=O)[O-])c2)CC(F)C1.
What is the InChIKey of ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate?
The InChIKey is GWNUSRCHNGHIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-2-20-13(17)9-14(7-11(15)8-14)10-4-3-5-12(6-10)16(18)19/h3-6,11H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate?
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate has a molecular weight of 281.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate is sourced from PubChem (CID 164869402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).