2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid

C12H21NO4 — CID 104689142

IUPAC2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
SMILESCCC1CCCCCN1C(=O)COCC(=O)O
InChIInChI=1S/C12H21NO4/c1-2-10-6-4-3-5-7-13(10)11(14)8-17-9-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyCFMCNVNYUQCLAC-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds5

About 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid

2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid (PubChem CID 104689142) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
PubChem CID104689142
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
SMILESCCC1CCCCCN1C(=O)COCC(=O)O
InChIInChI=1S/C12H21NO4/c1-2-10-6-4-3-5-7-13(10)11(14)8-17-9-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyCFMCNVNYUQCLAC-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
2-[2-[2-(methanesulfonamidomethyl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 61329043
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
2-[butan-2-yl-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]amino]acetic acid
CID 60834213
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
2-[1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 3655382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid (CID 104689142) is 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid is CCC1CCCCCN1C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid?
The InChIKey is CFMCNVNYUQCLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-10-6-4-3-5-7-13(10)11(14)8-17-9-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid?
2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 104689142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).