ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate

C18H23NO5 — CID 139722263

IUPACethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(c2cccc(OCOC3CCCC3)c2)=NO1
InChIInChI=1S/C18H23NO5/c1-2-21-18(20)17-11-16(19-24-17)13-6-5-9-15(10-13)23-12-22-14-7-3-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-12H2,1H3
InChIKeyRAGBBRAQTQGRFJ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.04
Rot. Bonds7

About ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 139722263) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID139722263
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(c2cccc(OCOC3CCCC3)c2)=NO1
InChIInChI=1S/C18H23NO5/c1-2-21-18(20)17-11-16(19-24-17)13-6-5-9-15(10-13)23-12-22-14-7-3-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-12H2,1H3
InChIKeyRAGBBRAQTQGRFJ-UHFFFAOYSA-N
XLogP3.04
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398304
benzyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 14998593
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[(5S)-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 51409179
ethyl 3-[cyclopropylmethyl-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]propanoate
CID 95345309
3-[[3-(3-ethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
CID 162674585
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495551
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095693

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 139722263) is ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1CC(c2cccc(OCOC3CCCC3)c2)=NO1.
What is the InChIKey of ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is RAGBBRAQTQGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-21-18(20)17-11-16(19-24-17)13-6-5-9-15(10-13)23-12-22-14-7-3-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-12H2,1H3.
What are the key properties of ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139722263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).