2-(2-oxoazepan-1-yl)acetic acid

C8H13NO3 — CID 3855720

IUPAC2-(2-oxoazepan-1-yl)acetic acid
SMILESO=C(O)CN1CCCCCC1=O
InChIInChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
InChIKeyXDUKSLKUCXNKPD-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.47
Rot. Bonds2

About 2-(2-oxoazepan-1-yl)acetic acid

2-(2-oxoazepan-1-yl)acetic acid (PubChem CID 3855720) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)acetic acid
PubChem CID3855720
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(2-oxoazepan-1-yl)acetic acid
SMILESO=C(O)CN1CCCCCC1=O
InChIInChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
InChIKeyXDUKSLKUCXNKPD-UHFFFAOYSA-N
XLogP0.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)acetic acid?
The IUPAC name of 2-(2-oxoazepan-1-yl)acetic acid (CID 3855720) is 2-(2-oxoazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)acetic acid?
The canonical SMILES for 2-(2-oxoazepan-1-yl)acetic acid is O=C(O)CN1CCCCCC1=O.
What is the InChIKey of 2-(2-oxoazepan-1-yl)acetic acid?
The InChIKey is XDUKSLKUCXNKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12).
What are the key properties of 2-(2-oxoazepan-1-yl)acetic acid?
2-(2-oxoazepan-1-yl)acetic acid has a molecular weight of 171.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)acetic acid is sourced from PubChem (CID 3855720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).