2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid

C13H22N2O3 — CID 63888494

IUPAC2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C2CCCNC(=O)C2)C1
InChIInChI=1S/C13H22N2O3/c16-12-8-11(4-1-5-14-12)15-6-2-3-10(9-15)7-13(17)18/h10-11H,1-9H2,(H,14,16)(H,17,18)
InChIKeyXULHJDRRWKKUOK-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.84
Rot. Bonds3

About 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid

2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid (PubChem CID 63888494) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid
PubChem CID63888494
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C2CCCNC(=O)C2)C1
InChIInChI=1S/C13H22N2O3/c16-12-8-11(4-1-5-14-12)15-6-2-3-10(9-15)7-13(17)18/h10-11H,1-9H2,(H,14,16)(H,17,18)
InChIKeyXULHJDRRWKKUOK-UHFFFAOYSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid (CID 63888494) is 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C2CCCNC(=O)C2)C1.
What is the InChIKey of 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid?
The InChIKey is XULHJDRRWKKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-12-8-11(4-1-5-14-12)15-6-2-3-10(9-15)7-13(17)18/h10-11H,1-9H2,(H,14,16)(H,17,18).
What are the key properties of 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid?
2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 63888494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).