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

C18H25N3O3 — CID 59315535

IUPACtert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1ccc(N)cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-11-16(12(2)24-20-11)15-8-7-14(19)9-13(15)10-21(6)17(22)23-18(3,4)5/h7-9H,10,19H2,1-6H3
InChIKeyTYKSCGUDZLXACR-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.91
Rot. Bonds3

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

tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate (PubChem CID 59315535) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
PubChem CID59315535
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1ccc(N)cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-11-16(12(2)24-20-11)15-8-7-14(19)9-13(15)10-21(6)17(22)23-18(3,4)5/h7-9H,10,19H2,1-6H3
InChIKeyTYKSCGUDZLXACR-UHFFFAOYSA-N
XLogP3.91
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-(3-methyl-5-isoxazolyl)benzamide
CID 2815027
N,N-dipentyl-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 54577605
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide
CID 127051527
Tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 46904967
tert-butyl N-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]carbamate
CID 137646038
tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate
CID 146336601
tert-Butyl 3-(2,4-difluorophenyl)-6,7-dihydroisoxazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 147016335
tert-butyl N-[(1S)-1-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate
CID 161797147
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(2-fluorocyclopropyl)ethenyl]-4-(3-pyrrolidin-1-ylpropyl)aniline
CID 167052243
tert-butyl N-[4-fluoro-3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]phenyl]carbamate
CID 177338126
benzyl N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbamate
CID 84513144
N-[1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]propanamide
CID 134857358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate (CID 59315535) is tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate is Cc1noc(C)c1-c1ccc(N)cc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is TYKSCGUDZLXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11-16(12(2)24-20-11)15-8-7-14(19)9-13(15)10-21(6)17(22)23-18(3,4)5/h7-9H,10,19H2,1-6H3.
What are the key properties of tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 331.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59315535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).