ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

C18H23N3O5 — CID 3244638

IUPACethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(c3ccccc3OC)=NO2)CC1
InChIInChI=1S/C18H23N3O5/c1-3-25-18(23)21-10-8-20(9-11-21)17(22)16-12-14(19-26-16)13-6-4-5-7-15(13)24-2/h4-7,16H,3,8-12H2,1-2H3
InChIKeyPCSMOPWYRIXEJP-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.49
Rot. Bonds4

About ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 3244638) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID3244638
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nameethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(c3ccccc3OC)=NO2)CC1
InChIInChI=1S/C18H23N3O5/c1-3-25-18(23)21-10-8-20(9-11-21)17(22)16-12-14(19-26-16)13-6-4-5-7-15(13)24-2/h4-7,16H,3,8-12H2,1-2H3
InChIKeyPCSMOPWYRIXEJP-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (CID 3244638) is ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC(c3ccccc3OC)=NO2)CC1.
What is the InChIKey of ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is PCSMOPWYRIXEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-25-18(23)21-10-8-20(9-11-21)17(22)16-12-14(19-26-16)13-6-4-5-7-15(13)24-2/h4-7,16H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3244638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).