methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate

C19H20N2O7 — CID 18122238

IUPACmethyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-26-19(23)17-14(7-10-27-17)12-28-18(22)13-5-6-15(16(11-13)21(24)25)20-8-3-2-4-9-20/h5-7,10-11H,2-4,8-9,12H2,1H3
InChIKeyLNNURHYGZBPGKX-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.32
Rot. Bonds6

About methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate

methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate (PubChem CID 18122238) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
PubChem CID18122238
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Namemethyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-26-19(23)17-14(7-10-27-17)12-28-18(22)13-5-6-15(16(11-13)21(24)25)20-8-3-2-4-9-20/h5-7,10-11H,2-4,8-9,12H2,1H3
InChIKeyLNNURHYGZBPGKX-UHFFFAOYSA-N
XLogP3.32
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
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-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 18122508
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
CID 9158258
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate (CID 18122238) is methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate is COC(=O)c1occc1COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
The InChIKey is LNNURHYGZBPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-26-19(23)17-14(7-10-27-17)12-28-18(22)13-5-6-15(16(11-13)21(24)25)20-8-3-2-4-9-20/h5-7,10-11H,2-4,8-9,12H2,1H3.
What are the key properties of methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate?
methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 18122238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).