methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate

C18H21N3O6 — CID 1197489

IUPACmethyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H21N3O6/c1-12(2)8-9-20(10-16-19-15(11-27-16)18(23)26-3)17(22)13-4-6-14(7-5-13)21(24)25/h4-7,11-12H,8-10H2,1-3H3
InChIKeySKICBCBXVHYJOK-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.06
Rot. Bonds8

About methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 1197489) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID1197489
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namemethyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H21N3O6/c1-12(2)8-9-20(10-16-19-15(11-27-16)18(23)26-3)17(22)13-4-6-14(7-5-13)21(24)25/h4-7,11-12H,8-10H2,1-3H3
InChIKeySKICBCBXVHYJOK-UHFFFAOYSA-N
XLogP3.06
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(3-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197503
methyl 2-[[(2-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197504
methyl 2-[[3-methylbutyl(thiophene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810859
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 42766958
2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5028125
methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4006125
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3531368
2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 4044856
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate (CID 1197489) is methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SKICBCBXVHYJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-12(2)8-9-20(10-16-19-15(11-27-16)18(23)26-3)17(22)13-4-6-14(7-5-13)21(24)25/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 1197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).