[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C16H21NO4 — CID 7840667

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCC[C@H](C)C2)c1O
InChIInChI=1S/C16H21NO4/c1-11-5-4-8-17(9-11)14(18)10-21-16(20)13-7-3-6-12(2)15(13)19/h3,6-7,11,19H,4-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyIHTRIRIUSLKIIW-NSHDSACASA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds3

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 7840667) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID7840667
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCC[C@H](C)C2)c1O
InChIInChI=1S/C16H21NO4/c1-11-5-4-8-17(9-11)14(18)10-21-16(20)13-7-3-6-12(2)15(13)19/h3,6-7,11,19H,4-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyIHTRIRIUSLKIIW-NSHDSACASA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969917
ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7840448
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4878205
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639537
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500183
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 55355379

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 7840667) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCC[C@H](C)C2)c1O.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is IHTRIRIUSLKIIW-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-4-8-17(9-11)14(18)10-21-16(20)13-7-3-6-12(2)15(13)19/h3,6-7,11,19H,4-5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7840667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).