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

C16H21NO4 — CID 2418293

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1O
InChIInChI=1S/C16H21NO4/c1-12-7-6-8-13(15(12)19)16(20)21-11-14(18)17-9-4-2-3-5-10-17/h6-8,19H,2-5,9-11H2,1H3
InChIKeyAOOPVPUFPFFSDI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds3

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

[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2418293) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2418293
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1O
InChIInChI=1S/C16H21NO4/c1-12-7-6-8-13(15(12)19)16(20)21-11-14(18)17-9-4-2-3-5-10-17/h6-8,19H,2-5,9-11H2,1H3
InChIKeyAOOPVPUFPFFSDI-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-hydroxy-3-methylbenzoate
CID 2631392
2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl 2,4-dihydroxybenzoate
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(2-Benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2418293) is [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1O.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is AOOPVPUFPFFSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-7-6-8-13(15(12)19)16(20)21-11-14(18)17-9-4-2-3-5-10-17/h6-8,19H,2-5,9-11H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2418293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).