2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid

C11H23N3O2 — CID 116961141

IUPAC2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid
SMILESCNC(C(=O)O)C(NC)C1CCN(C)CC1
InChIInChI=1S/C11H23N3O2/c1-12-9(10(13-2)11(15)16)8-4-6-14(3)7-5-8/h8-10,12-13H,4-7H2,1-3H3,(H,15,16)
InChIKeyPMVTXFJGHLOAHP-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.41
Rot. Bonds5

About 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid

2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid (PubChem CID 116961141) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid
PubChem CID116961141
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid
SMILESCNC(C(=O)O)C(NC)C1CCN(C)CC1
InChIInChI=1S/C11H23N3O2/c1-12-9(10(13-2)11(15)16)8-4-6-14(3)7-5-8/h8-10,12-13H,4-7H2,1-3H3,(H,15,16)
InChIKeyPMVTXFJGHLOAHP-UHFFFAOYSA-N
XLogP-0.41
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid?
The IUPAC name of 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid (CID 116961141) is 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid is CNC(C(=O)O)C(NC)C1CCN(C)CC1.
What is the InChIKey of 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid?
The InChIKey is PMVTXFJGHLOAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-12-9(10(13-2)11(15)16)8-4-6-14(3)7-5-8/h8-10,12-13H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid?
2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid has a molecular weight of 229.32 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 116961141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).