2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid

C11H19NO2 — CID 104967843

IUPAC2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C11H19NO2/c1-8(11(13)14)7-12-9(2)5-4-6-10(12)3/h9-10H,1,4-7H2,2-3H3,(H,13,14)/t9-,10+
InChIKeyGBMBXESSZMHZNO-AOOOYVTPSA-N
MW197.28 g/mol
LogP1.89
Rot. Bonds3

About 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid

2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid (PubChem CID 104967843) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid
PubChem CID104967843
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C11H19NO2/c1-8(11(13)14)7-12-9(2)5-4-6-10(12)3/h9-10H,1,4-7H2,2-3H3,(H,13,14)/t9-,10+
InChIKeyGBMBXESSZMHZNO-AOOOYVTPSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid (CID 104967843) is 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid is C=C(CN1[C@H](C)CCC[C@@H]1C)C(=O)O.
What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is GBMBXESSZMHZNO-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(11(13)14)7-12-9(2)5-4-6-10(12)3/h9-10H,1,4-7H2,2-3H3,(H,13,14)/t9-,10+.
What are the key properties of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid?
2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 104967843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).