2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid

C17H32N2O4 — CID 122127900

IUPAC2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)CCCN1CCC(NCC(CC(C)C)C(=O)O)CC1
InChIInChI=1S/C17H32N2O4/c1-13(2)11-14(17(21)22)12-18-15-6-9-19(10-7-15)8-4-5-16(20)23-3/h13-15,18H,4-12H2,1-3H3,(H,21,22)
InChIKeyQZISIMDIBGQVSO-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.74
Rot. Bonds10

About 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid

2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122127900) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid
PubChem CID122127900
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)CCCN1CCC(NCC(CC(C)C)C(=O)O)CC1
InChIInChI=1S/C17H32N2O4/c1-13(2)11-14(17(21)22)12-18-15-6-9-19(10-7-15)8-4-5-16(20)23-3/h13-15,18H,4-12H2,1-3H3,(H,21,22)
InChIKeyQZISIMDIBGQVSO-UHFFFAOYSA-N
XLogP1.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid (CID 122127900) is 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid is COC(=O)CCCN1CCC(NCC(CC(C)C)C(=O)O)CC1.
What is the InChIKey of 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is QZISIMDIBGQVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-13(2)11-14(17(21)22)12-18-15-6-9-19(10-7-15)8-4-5-16(20)23-3/h13-15,18H,4-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid?
2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 328.45 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-methoxy-4-oxobutyl)piperidin-4-yl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).