[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate

C18H25NO3 — CID 2434178

IUPAC[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C18H25NO3/c1-12-5-6-15(4)16(8-12)18(21)22-11-17(20)19-9-13(2)7-14(3)10-19/h5-6,8,13-14H,7,9-11H2,1-4H3/t13-,14+
InChIKeyGBEGMQAAPDRIFS-OKILXGFUSA-N
MW303.40 g/mol
LogP2.96
Rot. Bonds3

About [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 2434178) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID2434178
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C18H25NO3/c1-12-5-6-15(4)16(8-12)18(21)22-11-17(20)19-9-13(2)7-14(3)10-19/h5-6,8,13-14H,7,9-11H2,1-4H3/t13-,14+
InChIKeyGBEGMQAAPDRIFS-OKILXGFUSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate with MolForge

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434179
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
CID 23824756
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470676
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55372467
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228651
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519893

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate (CID 2434178) is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c1.
What is the InChIKey of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is GBEGMQAAPDRIFS-OKILXGFUSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-5-6-15(4)16(8-12)18(21)22-11-17(20)19-9-13(2)7-14(3)10-19/h5-6,8,13-14H,7,9-11H2,1-4H3/t13-,14+.
What are the key properties of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 303.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2434178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).