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

C22H22N2O5 — CID 24790185

IUPACmethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1
InChIInChI=1S/C22H22N2O5/c1-27-17-5-3-4-15(12-17)20-23-18-7-6-16(13-19(18)29-20)21(25)24-10-8-14(9-11-24)22(26)28-2/h3-7,12-14H,8-11H2,1-2H3
InChIKeyVFCQPKICFCUHPT-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.53
Rot. Bonds4

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

methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate (PubChem CID 24790185) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate
PubChem CID24790185
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1
InChIInChI=1S/C22H22N2O5/c1-27-17-5-3-4-15(12-17)20-23-18-7-6-16(13-19(18)29-20)21(25)24-10-8-14(9-11-24)22(26)28-2/h3-7,12-14H,8-11H2,1-2H3
InChIKeyVFCQPKICFCUHPT-UHFFFAOYSA-N
XLogP3.53
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

BI 99179
CID 51346964
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
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
(1-{2-[4-(Benzooxazol-2-yloxy)-phenoxy]ethyl}-piperidin-4-yl)-methanol
CID 11210848
{4-[4-(1,3-Benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
CID 117631954
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate (CID 24790185) is methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1.
What is the InChIKey of methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is VFCQPKICFCUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-27-17-5-3-4-15(12-17)20-23-18-7-6-16(13-19(18)29-20)21(25)24-10-8-14(9-11-24)22(26)28-2/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate?
methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 24790185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).