methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate

C19H22N2O6 — CID 78861277

IUPACmethyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C19H22N2O6/c1-11-14(18(23)26-5)9-13(27-11)10-20-17(22)12-6-7-15(19(2,3)4)16(8-12)21(24)25/h6-9H,10H2,1-5H3,(H,20,22)
InChIKeyJTUNOBMOMRFSBH-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.51
Rot. Bonds5

About methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 78861277) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID78861277
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C19H22N2O6/c1-11-14(18(23)26-5)9-13(27-11)10-20-17(22)12-6-7-15(19(2,3)4)16(8-12)21(24)25/h6-9H,10H2,1-5H3,(H,20,22)
InChIKeyJTUNOBMOMRFSBH-UHFFFAOYSA-N
XLogP3.51
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
methyl 5-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293494
methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 112845819
methyl 5-[[[3-(2-methoxyethoxy)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 47069980
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[[[4-(phenylcarbamoylamino)benzoyl]amino]methyl]furan-3-carboxylate
CID 55619007
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380
4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide
CID 78858316
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 18122508
methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 55612426

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 78861277) is methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)oc1C.
What is the InChIKey of methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is JTUNOBMOMRFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11-14(18(23)26-5)9-13(27-11)10-20-17(22)12-6-7-15(19(2,3)4)16(8-12)21(24)25/h6-9H,10H2,1-5H3,(H,20,22).
What are the key properties of methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 78861277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).