[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

C20H27NO4 — CID 42896115

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCC(OC(=O)c1cccc2c1OC(C)C2C)C(=O)N1CCCCCC1
InChIInChI=1S/C20H27NO4/c1-13-14(2)24-18-16(13)9-8-10-17(18)20(23)25-15(3)19(22)21-11-6-4-5-7-12-21/h8-10,13-15H,4-7,11-12H2,1-3H3
InChIKeyNTMTVDSSVIYMSZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.52
Rot. Bonds3

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 42896115) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID42896115
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCC(OC(=O)c1cccc2c1OC(C)C2C)C(=O)N1CCCCCC1
InChIInChI=1S/C20H27NO4/c1-13-14(2)24-18-16(13)9-8-10-17(18)20(23)25-15(3)19(22)21-11-6-4-5-7-12-21/h8-10,13-15H,4-7,11-12H2,1-3H3
InChIKeyNTMTVDSSVIYMSZ-UHFFFAOYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate with MolForge

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Related Compounds

methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-amino-3-methylbenzoate
CID 60730477
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-phenoxybenzoate
CID 7950325
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 51672723
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 47011640
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-cyclopropylquinoline-4-carboxylate
CID 8944516
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-hydroxybenzoate
CID 7790061
(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 51672674
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 8987900
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 26008623

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate (CID 42896115) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is CC(OC(=O)c1cccc2c1OC(C)C2C)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is NTMTVDSSVIYMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13-14(2)24-18-16(13)9-8-10-17(18)20(23)25-15(3)19(22)21-11-6-4-5-7-12-21/h8-10,13-15H,4-7,11-12H2,1-3H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 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] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 42896115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).