[3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate

C16H18N2O4 — CID 86792085

IUPAC[3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(-c2ccccc2)c1C(=O)OCCC(=O)N(C)C
InChIInChI=1S/C16H18N2O4/c1-11-14(16(20)21-10-9-13(19)18(2)3)15(22-17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyIDSIMAHRFPENEI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.29
Rot. Bonds5

About [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate

[3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 86792085) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate
PubChem CID86792085
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(-c2ccccc2)c1C(=O)OCCC(=O)N(C)C
InChIInChI=1S/C16H18N2O4/c1-11-14(16(20)21-10-9-13(19)18(2)3)15(22-17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyIDSIMAHRFPENEI-UHFFFAOYSA-N
XLogP2.29
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate (CID 86792085) is [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate is Cc1noc(-c2ccccc2)c1C(=O)OCCC(=O)N(C)C.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is IDSIMAHRFPENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-14(16(20)21-10-9-13(19)18(2)3)15(22-17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate?
[3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 86792085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).