methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate

C12H11F3N2O4 — CID 170630233

IUPACmethyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCC(F)(F)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O4/c1-21-11(18)7-4-10(8(13)5-9(7)17(19)20)16-3-2-12(14,15)6-16/h4-5H,2-3,6H2,1H3
InChIKeyZVTONIDXLQTBGZ-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.37
Rot. Bonds3

About methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate

methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate (PubChem CID 170630233) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
PubChem CID170630233
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Namemethyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCC(F)(F)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O4/c1-21-11(18)7-4-10(8(13)5-9(7)17(19)20)16-3-2-12(14,15)6-16/h4-5H,2-3,6H2,1H3
InChIKeyZVTONIDXLQTBGZ-UHFFFAOYSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.37
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

methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate
CID 176888799
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid
CID 166624992
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 58964531
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
CID 162517365

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate (CID 170630233) is methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate is COC(=O)c1cc(N2CCC(F)(F)C2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate?
The InChIKey is ZVTONIDXLQTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c1-21-11(18)7-4-10(8(13)5-9(7)17(19)20)16-3-2-12(14,15)6-16/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate?
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate has a molecular weight of 304.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate is sourced from PubChem (CID 170630233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).