2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid

C9H17NO3 — CID 130485509

IUPAC2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
SMILESCCC1CN(CC(=O)O)CCCO1
InChIInChI=1S/C9H17NO3/c1-2-8-6-10(7-9(11)12)4-3-5-13-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyMIRAOXYEMMPKFP-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.57
Rot. Bonds3

About 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid

2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid (PubChem CID 130485509) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
PubChem CID130485509
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
SMILESCCC1CN(CC(=O)O)CCCO1
InChIInChI=1S/C9H17NO3/c1-2-8-6-10(7-9(11)12)4-3-5-13-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyMIRAOXYEMMPKFP-UHFFFAOYSA-N
XLogP0.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-ethyl-1,4-oxazepan-4-yl)acetyl]piperidin-4-one
CID 114218586
1-(2-ethylmorpholin-4-yl)butan-2-one
CID 62040570
2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid
CID 114218749
2-(2-ethyl-1,4-oxazepan-4-yl)ethanamine
CID 130485470
1-(2-ethylmorpholin-4-yl)-3-methylbutan-2-one
CID 79396089
2-ethylmorpholine-4-carboxylic acid
CID 121455686
2-(cyclopropylamino)-3-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropanoic acid
CID 114218703
2-(2-ethylmorpholin-4-yl)acetohydrazide
CID 63573112
1-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropan-2-amine;hydrochloride
CID 120849628
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
2-[2-(aminomethyl)-1,4-oxazepan-4-yl]-N-methylacetamide
CID 131054195
4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid
CID 114218598

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid (CID 130485509) is 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid is CCC1CN(CC(=O)O)CCCO1.
What is the InChIKey of 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid?
The InChIKey is MIRAOXYEMMPKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-8-6-10(7-9(11)12)4-3-5-13-8/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid?
2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid has a molecular weight of 187.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid is sourced from PubChem (CID 130485509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).