2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid

C10H19NO3 — CID 106177874

IUPAC2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid
SMILESCCC1(C)CCOC(CC(=O)O)CN1
InChIInChI=1S/C10H19NO3/c1-3-10(2)4-5-14-8(7-11-10)6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyLPWPPPPEALQVIY-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.01
Rot. Bonds3

About 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid

2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid (PubChem CID 106177874) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid
PubChem CID106177874
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid
SMILESCCC1(C)CCOC(CC(=O)O)CN1
InChIInChI=1S/C10H19NO3/c1-3-10(2)4-5-14-8(7-11-10)6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyLPWPPPPEALQVIY-UHFFFAOYSA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid?
The IUPAC name of 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid (CID 106177874) is 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid.
What is the SMILES notation for 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid?
The canonical SMILES for 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid is CCC1(C)CCOC(CC(=O)O)CN1.
What is the InChIKey of 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid?
The InChIKey is LPWPPPPEALQVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-10(2)4-5-14-8(7-11-10)6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid?
2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid has a molecular weight of 201.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid is sourced from PubChem (CID 106177874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).