(E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid

C12H21NO2 — CID 63776702

IUPAC(E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCC(C)(C)CC1
InChIInChI=1S/C12H21NO2/c1-10(8-11(14)15)9-13-6-4-12(2,3)5-7-13/h8H,4-7,9H2,1-3H3,(H,14,15)/b10-8+
InChIKeyUAWCVRJGIOKWJY-CSKARUKUSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds3

About (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid

(E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 63776702) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID63776702
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCC(C)(C)CC1
InChIInChI=1S/C12H21NO2/c1-10(8-11(14)15)9-13-6-4-12(2,3)5-7-13/h8H,4-7,9H2,1-3H3,(H,14,15)/b10-8+
InChIKeyUAWCVRJGIOKWJY-CSKARUKUSA-N
XLogP2.14
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 ≤ 52.14
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 (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid (CID 63776702) is (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1CCC(C)(C)CC1.
What is the InChIKey of (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is UAWCVRJGIOKWJY-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(8-11(14)15)9-13-6-4-12(2,3)5-7-13/h8H,4-7,9H2,1-3H3,(H,14,15)/b10-8+.
What are the key properties of (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4-dimethylpiperidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63776702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).