2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid

C10H17NO3 — CID 83485235

IUPAC2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid
SMILESCC1CCN(C)CC(=O)C1CC(=O)O
InChIInChI=1S/C10H17NO3/c1-7-3-4-11(2)6-9(12)8(7)5-10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyCBOUKICWVVNWMR-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.62
Rot. Bonds2

About 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid

2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid (PubChem CID 83485235) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid
PubChem CID83485235
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid
SMILESCC1CCN(C)CC(=O)C1CC(=O)O
InChIInChI=1S/C10H17NO3/c1-7-3-4-11(2)6-9(12)8(7)5-10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyCBOUKICWVVNWMR-UHFFFAOYSA-N
XLogP0.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid?
The IUPAC name of 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid (CID 83485235) is 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid.
What is the SMILES notation for 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid?
The canonical SMILES for 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid is CC1CCN(C)CC(=O)C1CC(=O)O.
What is the InChIKey of 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid?
The InChIKey is CBOUKICWVVNWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7-3-4-11(2)6-9(12)8(7)5-10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid?
2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid has a molecular weight of 199.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-3-oxoazepan-4-yl)acetic acid is sourced from PubChem (CID 83485235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).