1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate

C19H17N3O5 — CID 22279533

IUPAC1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C19H17N3O5/c1-12-17(20-19(23)26-13(2)14-7-4-3-5-8-14)18(27-21-12)15-9-6-10-16(11-15)22(24)25/h3-11,13H,1-2H3,(H,20,23)
InChIKeyDGINXVYHBMVORJ-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.87
Rot. Bonds5

About 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate

1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate (PubChem CID 22279533) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
PubChem CID22279533
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C19H17N3O5/c1-12-17(20-19(23)26-13(2)14-7-4-3-5-8-14)18(27-21-12)15-9-6-10-16(11-15)22(24)25/h3-11,13H,1-2H3,(H,20,23)
InChIKeyDGINXVYHBMVORJ-UHFFFAOYSA-N
XLogP4.87
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.87
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

1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350277
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate (CID 22279533) is 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate?
The InChIKey is DGINXVYHBMVORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12-17(20-19(23)26-13(2)14-7-4-3-5-8-14)18(27-21-12)15-9-6-10-16(11-15)22(24)25/h3-11,13H,1-2H3,(H,20,23).
What are the key properties of 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate?
1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate has a molecular weight of 367.36 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).