[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate

C20H23NO4 — CID 47011640

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2c1O)C(=O)N1CCCCCC1
InChIInChI=1S/C20H23NO4/c1-14(19(23)21-12-6-2-3-7-13-21)25-20(24)17-11-10-15-8-4-5-9-16(15)18(17)22/h4-5,8-11,14,22H,2-3,6-7,12-13H2,1H3
InChIKeySSDQRPHCBOSIRB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.49
Rot. Bonds3

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 47011640) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID47011640
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2c1O)C(=O)N1CCCCCC1
InChIInChI=1S/C20H23NO4/c1-14(19(23)21-12-6-2-3-7-13-21)25-20(24)17-11-10-15-8-4-5-9-16(15)18(17)22/h4-5,8-11,14,22H,2-3,6-7,12-13H2,1H3
InChIKeySSDQRPHCBOSIRB-UHFFFAOYSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 26008623
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-cyclopropylquinoline-4-carboxylate
CID 8944516
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468177
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468209
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7890854
(2R)-2-(1-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7640054
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-hydroxybenzoate
CID 7790061
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-phenoxybenzoate
CID 7950325
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 2558660
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468162
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825302

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate (CID 47011640) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate is CC(OC(=O)c1ccc2ccccc2c1O)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is SSDQRPHCBOSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(19(23)21-12-6-2-3-7-13-21)25-20(24)17-11-10-15-8-4-5-9-16(15)18(17)22/h4-5,8-11,14,22H,2-3,6-7,12-13H2,1H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 47011640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).