[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C18H22N2O4 — CID 7984058

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O4/c1-14(24-16-8-6-15(12-19)7-9-16)18(22)23-13-17(21)20-10-4-2-3-5-11-20/h6-9,14H,2-5,10-11,13H2,1H3/t14-/m1/s1
InChIKeyHQQFGAMMAHKKSK-CQSZACIVSA-N
MW330.38 g/mol
LogP2.27
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7984058) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7984058
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O4/c1-14(24-16-8-6-15(12-19)7-9-16)18(22)23-13-17(21)20-10-4-2-3-5-11-20/h6-9,14H,2-5,10-11,13H2,1H3/t14-/m1/s1
InChIKeyHQQFGAMMAHKKSK-CQSZACIVSA-N
XLogP2.27
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47034520
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983707
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984318
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7762118
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 7984058) is [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is HQQFGAMMAHKKSK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-14(24-16-8-6-15(12-19)7-9-16)18(22)23-13-17(21)20-10-4-2-3-5-11-20/h6-9,14H,2-5,10-11,13H2,1H3/t14-/m1/s1.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 330.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7984058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).