1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate

C17H20FNO6 — CID 122392422

IUPAC1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC1(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H20FNO6/c1-5-24-14(20)11-9-17(11,15(21)25-16(2,3)4)10-6-7-13(19(22)23)12(18)8-10/h6-8,11H,5,9H2,1-4H3
InChIKeyXMBUDARXUOWKCR-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.90
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate (PubChem CID 122392422) has the molecular formula C17H20FNO6 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate
PubChem CID122392422
Molecular FormulaC17H20FNO6
Molecular Weight353.35 g/mol
Exact Mass353.13
IUPAC Name1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC1(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H20FNO6/c1-5-24-14(20)11-9-17(11,15(21)25-16(2,3)4)10-6-7-13(19(22)23)12(18)8-10/h6-8,11H,5,9H2,1-4H3
InChIKeyXMBUDARXUOWKCR-UHFFFAOYSA-N
XLogP2.90
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
ethyl 4-(3-fluoro-4-nitrophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 46930692
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505606
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
CID 82724797
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937
ethyl 2-(3,4-difluorophenyl)-6-hydroxy-2,4-dimethylcyclohexane-1-carboxylate
CID 67159416

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate (CID 122392422) is 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate is CCOC(=O)C1CC1(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate?
The InChIKey is XMBUDARXUOWKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO6/c1-5-24-14(20)11-9-17(11,15(21)25-16(2,3)4)10-6-7-13(19(22)23)12(18)8-10/h6-8,11H,5,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate has a molecular weight of 353.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 122392422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).