tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate

C18H23N3O5 — CID 59315114

IUPACtert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1ccc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O5/c1-11-16(12(2)26-19-11)15-8-7-14(21(23)24)9-13(15)10-20(6)17(22)25-18(3,4)5/h7-9H,10H2,1-6H3
InChIKeyUKVVQTUOCJZAMD-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate (PubChem CID 59315114) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate
PubChem CID59315114
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nametert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1ccc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O5/c1-11-16(12(2)26-19-11)15-8-7-14(21(23)24)9-13(15)10-20(6)17(22)25-18(3,4)5/h7-9H,10H2,1-6H3
InChIKeyUKVVQTUOCJZAMD-UHFFFAOYSA-N
XLogP4.23
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate (CID 59315114) is tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate is Cc1noc(C)c1-c1ccc([N+](=O)[O-])cc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate?
The InChIKey is UKVVQTUOCJZAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11-16(12(2)26-19-11)15-8-7-14(21(23)24)9-13(15)10-20(6)17(22)25-18(3,4)5/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate has a molecular weight of 361.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59315114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).