methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate

C14H17FN2O6 — CID 175884079

IUPACmethyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2CCO)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O6/c1-22-14(19)10-6-13(11(15)7-12(10)17(20)21)16-3-5-23-8-9(16)2-4-18/h6-7,9,18H,2-5,8H2,1H3
InChIKeyCRVGTIJPSDXOTB-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.11
Rot. Bonds5

About methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate

methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate (PubChem CID 175884079) has the molecular formula C14H17FN2O6 and a molecular weight of 328.30 g/mol. Its IUPAC name is methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
PubChem CID175884079
Molecular FormulaC14H17FN2O6
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Namemethyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2CCO)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O6/c1-22-14(19)10-6-13(11(15)7-12(10)17(20)21)16-3-5-23-8-9(16)2-4-18/h6-7,9,18H,2-5,8H2,1H3
InChIKeyCRVGTIJPSDXOTB-UHFFFAOYSA-N
XLogP1.11
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate
CID 176888799
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate
CID 165178718
2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
CID 116736669
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 97248157
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175884049
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate?
The IUPAC name of methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate (CID 175884079) is methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCOCC2CCO)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate?
The InChIKey is CRVGTIJPSDXOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O6/c1-22-14(19)10-6-13(11(15)7-12(10)17(20)21)16-3-5-23-8-9(16)2-4-18/h6-7,9,18H,2-5,8H2,1H3.
What are the key properties of methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate?
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate has a molecular weight of 328.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate is sourced from PubChem (CID 175884079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).