methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate

C20H22FN3O6 — CID 102228534

IUPACmethyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(CO)(Nc1cc(N2CCOCC2)c(F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H22FN3O6/c1-29-19(26)20(13-25,14-5-3-2-4-6-14)22-16-12-17(23-7-9-30-10-8-23)15(21)11-18(16)24(27)28/h2-6,11-12,22,25H,7-10,13H2,1H3
InChIKeyMDOASBMPNQYIFJ-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.04
Rot. Bonds7

About methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate

methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate (PubChem CID 102228534) has the molecular formula C20H22FN3O6 and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate
PubChem CID102228534
Molecular FormulaC20H22FN3O6
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Namemethyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(CO)(Nc1cc(N2CCOCC2)c(F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H22FN3O6/c1-29-19(26)20(13-25,14-5-3-2-4-6-14)22-16-12-17(23-7-9-30-10-8-23)15(21)11-18(16)24(27)28/h2-6,11-12,22,25H,7-10,13H2,1H3
InChIKeyMDOASBMPNQYIFJ-UHFFFAOYSA-N
XLogP2.04
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate
CID 102228543
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
CID 2877297
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171736036
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide
CID 2906051
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2642055

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate (CID 102228534) is methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate is COC(=O)C(CO)(Nc1cc(N2CCOCC2)c(F)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate?
The InChIKey is MDOASBMPNQYIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6/c1-29-19(26)20(13-25,14-5-3-2-4-6-14)22-16-12-17(23-7-9-30-10-8-23)15(21)11-18(16)24(27)28/h2-6,11-12,22,25H,7-10,13H2,1H3.
What are the key properties of methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate?
methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate has a molecular weight of 419.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 102228534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).