3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid

C12H21NO5 — CID 67549181

IUPAC3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid
SMILESC/C=C/COC1CN(C(=O)O)CCC1(OC)OC
InChIInChI=1S/C12H21NO5/c1-4-5-8-18-10-9-13(11(14)15)7-6-12(10,16-2)17-3/h4-5,10H,6-9H2,1-3H3,(H,14,15)/b5-4+
InChIKeyBVQNYVBVPKTSPP-SNAWJCMRSA-N
MW259.30 g/mol
LogP1.32
Rot. Bonds5

About 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid

3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid (PubChem CID 67549181) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid
PubChem CID67549181
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid
SMILESC/C=C/COC1CN(C(=O)O)CCC1(OC)OC
InChIInChI=1S/C12H21NO5/c1-4-5-8-18-10-9-13(11(14)15)7-6-12(10,16-2)17-3/h4-5,10H,6-9H2,1-3H3,(H,14,15)/b5-4+
InChIKeyBVQNYVBVPKTSPP-SNAWJCMRSA-N
XLogP1.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylic acid
CID 150375407
4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carboxylic acid
CID 141406585
(3R,4R)-4-(4-fluorophenyl)-3,4-dimethoxypiperidine-1-carboxylic acid
CID 69111097
1-[3-[(Z)-but-2-enoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42656429
[3-[(E)-but-2-enoxy]cyclobutyl]carbamic acid
CID 155351782
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
4-hydroxy-3-methylpiperidine-1,4-dicarboxylic acid
CID 170171789
4-(2-oxoethoxy)piperidine-1,4-dicarboxylic acid
CID 87548585
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one
CID 97276986
[3-[(Z)-but-2-enoxy]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46153756
3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide
CID 138005932

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid?
The IUPAC name of 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid (CID 67549181) is 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid is C/C=C/COC1CN(C(=O)O)CCC1(OC)OC.
What is the InChIKey of 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid?
The InChIKey is BVQNYVBVPKTSPP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-5-8-18-10-9-13(11(14)15)7-6-12(10,16-2)17-3/h4-5,10H,6-9H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid?
3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoxy]-4,4-dimethoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).