(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate

C17H21NO4 — CID 55311890

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
SMILESCC(OC(=O)CN1CCCCCC1=O)C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-13(17(21)14-8-4-2-5-9-14)22-16(20)12-18-11-7-3-6-10-15(18)19/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3
InChIKeyFJUOADFQQXIZRQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.20
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate

(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate (PubChem CID 55311890) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
PubChem CID55311890
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
SMILESCC(OC(=O)CN1CCCCCC1=O)C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-13(17(21)14-8-4-2-5-9-14)22-16(20)12-18-11-7-3-6-10-15(18)19/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3
InChIKeyFJUOADFQQXIZRQ-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572874
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573206
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727421
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573078
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727264
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727582
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889689
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889690
(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
CID 121218288
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572829

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate (CID 55311890) is (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate is CC(OC(=O)CN1CCCCCC1=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is FJUOADFQQXIZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13(17(21)14-8-4-2-5-9-14)22-16(20)12-18-11-7-3-6-10-15(18)19/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate?
(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 303.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 55311890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).