4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid

C12H21NO2 — CID 104967856

IUPAC4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H21NO2/c1-9(7-12(14)15)8-13-10(2)5-4-6-11(13)3/h7,10-11H,4-6,8H2,1-3H3,(H,14,15)/t10-,11+
InChIKeyUTGONAMBALVCDA-PHIMTYICSA-N
MW211.30 g/mol
LogP2.28
Rot. Bonds3

About 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid

4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 104967856) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID104967856
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H21NO2/c1-9(7-12(14)15)8-13-10(2)5-4-6-11(13)3/h7,10-11H,4-6,8H2,1-3H3,(H,14,15)/t10-,11+
InChIKeyUTGONAMBALVCDA-PHIMTYICSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.28
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 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid (CID 104967856) is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is UTGONAMBALVCDA-PHIMTYICSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(7-12(14)15)8-13-10(2)5-4-6-11(13)3/h7,10-11H,4-6,8H2,1-3H3,(H,14,15)/t10-,11+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid?
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 104967856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).