ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate

C23H24N2O5 — CID 24793142

IUPACethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1
InChIInChI=1S/C23H24N2O5/c1-3-29-23(27)17-7-5-11-25(14-17)22(26)16-9-10-19-20(13-16)30-21(24-19)15-6-4-8-18(12-15)28-2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3
InChIKeyPNPPCZKMYDOURI-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.92
Rot. Bonds5

About ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate (PubChem CID 24793142) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate
PubChem CID24793142
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1
InChIInChI=1S/C23H24N2O5/c1-3-29-23(27)17-7-5-11-25(14-17)22(26)16-9-10-19-20(13-16)30-21(24-19)15-6-4-8-18(12-15)28-2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3
InChIKeyPNPPCZKMYDOURI-UHFFFAOYSA-N
XLogP3.92
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

BI 99179
CID 51346964
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
3-(6-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 721026
(2s,3s)-1-(4-Methoxyphenyl)-3-(3-(2-(5-Methyl-2-Phenyloxazol-4-Yl)ethoxy)benzyl)-4-Oxoazetidine-2-Carboxylic Acid
CID 10391684
[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397746
[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57403853
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 71450057
4-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylaniline
CID 71455420
N-(p-(2-Benzoxazolyl)phenyl)maleimide
CID 85555
2-Methyl-1,3-benzoxazole-6-carboxylic acid
CID 18475689
2-((S)-2-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-3-methyl-butyryl)-benzooxazole-6-carboxylic acid methyl ester
CID 10008826

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate (CID 24793142) is ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1.
What is the InChIKey of ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is PNPPCZKMYDOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-29-23(27)17-7-5-11-25(14-17)22(26)16-9-10-19-20(13-16)30-21(24-19)15-6-4-8-18(12-15)28-2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3.
What are the key properties of ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 24793142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).