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

C18H22ClN3O4 — CID 45217803

IUPACethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(Cc3ccccc3Cl)=NO2)CC1
InChIInChI=1S/C18H22ClN3O4/c1-2-25-18(24)22-9-7-21(8-10-22)17(23)16-12-14(20-26-16)11-13-5-3-4-6-15(13)19/h3-6,16H,2,7-12H2,1H3
InChIKeyYOAJAEMUQMGPHN-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.33
Rot. Bonds4

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

ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 45217803) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID45217803
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Nameethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(Cc3ccccc3Cl)=NO2)CC1
InChIInChI=1S/C18H22ClN3O4/c1-2-25-18(24)22-9-7-21(8-10-22)17(23)16-12-14(20-26-16)11-13-5-3-4-6-15(13)19/h3-6,16H,2,7-12H2,1H3
InChIKeyYOAJAEMUQMGPHN-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (CID 45217803) is ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC(Cc3ccccc3Cl)=NO2)CC1.
What is the InChIKey of ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is YOAJAEMUQMGPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-2-25-18(24)22-9-7-21(8-10-22)17(23)16-12-14(20-26-16)11-13-5-3-4-6-15(13)19/h3-6,16H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 45217803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).