4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid

C14H20N2O3 — CID 22467038

IUPAC4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid
SMILESO=C(O)CC(CN1CCCCC1)C(=O)c1cc[nH]c1
InChIInChI=1S/C14H20N2O3/c17-13(18)8-12(10-16-6-2-1-3-7-16)14(19)11-4-5-15-9-11/h4-5,9,12,15H,1-3,6-8,10H2,(H,17,18)
InChIKeyHQHAWDBLRSQRGM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.77
Rot. Bonds6

About 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid

4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid (PubChem CID 22467038) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid
PubChem CID22467038
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid
SMILESO=C(O)CC(CN1CCCCC1)C(=O)c1cc[nH]c1
InChIInChI=1S/C14H20N2O3/c17-13(18)8-12(10-16-6-2-1-3-7-16)14(19)11-4-5-15-9-11/h4-5,9,12,15H,1-3,6-8,10H2,(H,17,18)
InChIKeyHQHAWDBLRSQRGM-UHFFFAOYSA-N
XLogP1.77
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid?
The IUPAC name of 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid (CID 22467038) is 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid.
What is the SMILES notation for 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid?
The canonical SMILES for 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid is O=C(O)CC(CN1CCCCC1)C(=O)c1cc[nH]c1.
What is the InChIKey of 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid?
The InChIKey is HQHAWDBLRSQRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-13(18)8-12(10-16-6-2-1-3-7-16)14(19)11-4-5-15-9-11/h4-5,9,12,15H,1-3,6-8,10H2,(H,17,18).
What are the key properties of 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid?
4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid is sourced from PubChem (CID 22467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).