ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate

C24H26N2O5 — CID 24819335

IUPACethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIInChI=1S/C24H26N2O5/c1-3-30-24(28)20-6-4-5-13-26(20)23(27)17-9-12-19-21(15-17)31-22(25-19)14-16-7-10-18(29-2)11-8-16/h7-12,15,20H,3-6,13-14H2,1-2H3
InChIKeyFPCLOUIBPSRYAL-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.98
Rot. Bonds6

About ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate

ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate (PubChem CID 24819335) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate
PubChem CID24819335
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIInChI=1S/C24H26N2O5/c1-3-30-24(28)20-6-4-5-13-26(20)23(27)17-9-12-19-21(15-17)31-22(25-19)14-16-7-10-18(29-2)11-8-16/h7-12,15,20H,3-6,13-14H2,1-2H3
InChIKeyFPCLOUIBPSRYAL-UHFFFAOYSA-N
XLogP3.98
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 721026
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CID 10391684
CID 10391684
CID 117631954
CID 117631954
CID 57397746
CID 57397746
CID 57403853
CID 57403853
CID 130233229
CID 130233229
CID 71450057
CID 71450057
CID 735943
CID 735943
CID 772857
CID 772857

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate (CID 24819335) is ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1.
What is the InChIKey of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate?
The InChIKey is FPCLOUIBPSRYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-30-24(28)20-6-4-5-13-26(20)23(27)17-9-12-19-21(15-17)31-22(25-19)14-16-7-10-18(29-2)11-8-16/h7-12,15,20H,3-6,13-14H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate?
ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 24819335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).