methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate

C14H28N2O3 — CID 104643713

IUPACmethyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCCCN1CCCCC1C
InChIInChI=1S/C14H28N2O3/c1-12-7-4-5-9-16(12)10-6-8-15-11-14(2,18)13(17)19-3/h12,15,18H,4-11H2,1-3H3
InChIKeyNDTKVLMIWXOQDQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.76
Rot. Bonds7

About methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate

methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate (PubChem CID 104643713) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate
PubChem CID104643713
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCCCN1CCCCC1C
InChIInChI=1S/C14H28N2O3/c1-12-7-4-5-9-16(12)10-6-8-15-11-14(2,18)13(17)19-3/h12,15,18H,4-11H2,1-3H3
InChIKeyNDTKVLMIWXOQDQ-UHFFFAOYSA-N
XLogP0.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate (CID 104643713) is methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate is COC(=O)C(C)(O)CNCCCN1CCCCC1C.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate?
The InChIKey is NDTKVLMIWXOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-12-7-4-5-9-16(12)10-6-8-15-11-14(2,18)13(17)19-3/h12,15,18H,4-11H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate?
methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate has a molecular weight of 272.39 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate is sourced from PubChem (CID 104643713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).