methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate

C13H14F2N2O6 — CID 177254967

IUPACmethyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2COCC2OC(F)F)c1
InChIInChI=1S/C13H14F2N2O6/c1-21-12(18)7-2-3-10(17(19)20)8(4-7)16-9-5-22-6-11(9)23-13(14)15/h2-4,9,11,13,16H,5-6H2,1H3
InChIKeyLUBUEPPFHAKLPT-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.80
Rot. Bonds6

About methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate

methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate (PubChem CID 177254967) has the molecular formula C13H14F2N2O6 and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate
PubChem CID177254967
Molecular FormulaC13H14F2N2O6
Molecular Weight332.26 g/mol
Exact Mass332.08
IUPAC Namemethyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2COCC2OC(F)F)c1
InChIInChI=1S/C13H14F2N2O6/c1-21-12(18)7-2-3-10(17(19)20)8(4-7)16-9-5-22-6-11(9)23-13(14)15/h2-4,9,11,13,16H,5-6H2,1H3
InChIKeyLUBUEPPFHAKLPT-UHFFFAOYSA-N
XLogP1.80
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.80
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 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
CID 166089472
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
CID 135122899
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate (CID 177254967) is methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NC2COCC2OC(F)F)c1.
What is the InChIKey of methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate?
The InChIKey is LUBUEPPFHAKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O6/c1-21-12(18)7-2-3-10(17(19)20)8(4-7)16-9-5-22-6-11(9)23-13(14)15/h2-4,9,11,13,16H,5-6H2,1H3.
What are the key properties of methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate?
methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate has a molecular weight of 332.26 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(difluoromethoxy)oxolan-3-yl]amino]-4-nitrobenzoate is sourced from PubChem (CID 177254967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).