[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate

C16H21NO4 — CID 2429703

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-11-7-12(2)9-17(8-11)15(19)10-21-16(20)13-3-5-14(18)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyIZDXQGFMPUDCCJ-RYUDHWBXSA-N
MW291.35 g/mol
LogP2.05
Rot. Bonds3

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2429703) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2429703
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-11-7-12(2)9-17(8-11)15(19)10-21-16(20)13-3-5-14(18)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyIZDXQGFMPUDCCJ-RYUDHWBXSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2430465
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
ethyl 4-[2-(4-hydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7777030
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46611968
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 2429703) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(O)cc2)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is IZDXQGFMPUDCCJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-7-12(2)9-17(8-11)15(19)10-21-16(20)13-3-5-14(18)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 291.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2429703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).