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

C19H17N3O5 — CID 68886949

IUPAC[3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid
SMILESCc1noc(-c2ccc([N+](=O)[O-])cc2)c1N(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C19H17N3O5/c1-12-17(21(19(23)24)13(2)14-6-4-3-5-7-14)18(27-20-12)15-8-10-16(11-9-15)22(25)26/h3-11,13H,1-2H3,(H,23,24)
InChIKeyIXUPKWWLLTZCFH-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.80
Rot. Bonds5

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

[3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid (PubChem CID 68886949) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid
PubChem CID68886949
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid
SMILESCc1noc(-c2ccc([N+](=O)[O-])cc2)c1N(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C19H17N3O5/c1-12-17(21(19(23)24)13(2)14-6-4-3-5-7-14)18(27-20-12)15-8-10-16(11-9-15)22(25)26/h3-11,13H,1-2H3,(H,23,24)
InChIKeyIXUPKWWLLTZCFH-UHFFFAOYSA-N
XLogP4.80
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68886116
1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 87612462
1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
CID 68883276
[5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid
CID 68883060
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
CID 22279533
1-(2-chlorophenyl)ethyl-[5-(2,4-difluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68887226
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid
CID 174751608
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid?
The IUPAC name of [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid (CID 68886949) is [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid.
What is the SMILES notation for [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid?
The canonical SMILES for [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid is Cc1noc(-c2ccc([N+](=O)[O-])cc2)c1N(C(=O)O)C(C)c1ccccc1.
What is the InChIKey of [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid?
The InChIKey is IXUPKWWLLTZCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12-17(21(19(23)24)13(2)14-6-4-3-5-7-14)18(27-20-12)15-8-10-16(11-9-15)22(25)26/h3-11,13H,1-2H3,(H,23,24).
What are the key properties of [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid?
[3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid has a molecular weight of 367.36 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid is sourced from PubChem (CID 68886949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).