ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate

C22H27N3O6 — CID 90503998

IUPACethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(c3cc(-c4ccc(OC)c(OC)c4)on3)CC2)CC1
InChIInChI=1S/C22H27N3O6/c1-4-30-21(27)25-11-9-24(10-12-25)20(26)22(7-8-22)19-14-17(31-23-19)15-5-6-16(28-2)18(13-15)29-3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyJQOXAULZGSHZAW-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 90503998) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID90503998
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(c3cc(-c4ccc(OC)c(OC)c4)on3)CC2)CC1
InChIInChI=1S/C22H27N3O6/c1-4-30-21(27)25-11-9-24(10-12-25)20(26)22(7-8-22)19-14-17(31-23-19)15-5-6-16(28-2)18(13-15)29-3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyJQOXAULZGSHZAW-UHFFFAOYSA-N
XLogP2.69
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 90503978
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 90504217
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90504215
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 90504194
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504008
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504130
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 90504172
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504070
1-[4-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 90503872
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 90504108
N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504048
[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 90503702

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate (CID 90503998) is ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(c3cc(-c4ccc(OC)c(OC)c4)on3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is JQOXAULZGSHZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-4-30-21(27)25-11-9-24(10-12-25)20(26)22(7-8-22)19-14-17(31-23-19)15-5-6-16(28-2)18(13-15)29-3/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90503998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).