[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C22H29N3O4 — CID 46685006

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C22H29N3O4/c1-15-11-16(2)13-25(12-15)20(26)14-28-21(27)17-7-9-24(10-8-17)22-23-18-5-3-4-6-19(18)29-22/h3-6,15-17H,7-14H2,1-2H3
InChIKeyZTOXSJXJLOHRGH-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.09
Rot. Bonds4

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 46685006) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID46685006
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C22H29N3O4/c1-15-11-16(2)13-25(12-15)20(26)14-28-21(27)17-7-9-24(10-8-17)22-23-18-5-3-4-6-19(18)29-22/h3-6,15-17H,7-14H2,1-2H3
InChIKeyZTOXSJXJLOHRGH-UHFFFAOYSA-N
XLogP3.09
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate with MolForge

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Related Compounds

2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 43041060
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26132370
1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26132372
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 46685006) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is CC1CC(C)CN(C(=O)COC(=O)C2CCN(c3nc4ccccc4o3)CC2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is ZTOXSJXJLOHRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-11-16(2)13-25(12-15)20(26)14-28-21(27)17-7-9-24(10-8-17)22-23-18-5-3-4-6-19(18)29-22/h3-6,15-17H,7-14H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 46685006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).