4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid

C13H23NO3 — CID 77101869

IUPAC4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCOC1CCN(CC=C(CC)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-3-11(13(15)16)5-8-14-9-6-12(7-10-14)17-4-2/h5,12H,3-4,6-10H2,1-2H3,(H,15,16)
InChIKeyBHZQVJDOSFYMJR-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.91
Rot. Bonds6

About 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid

4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77101869) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77101869
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCOC1CCN(CC=C(CC)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-3-11(13(15)16)5-8-14-9-6-12(7-10-14)17-4-2/h5,12H,3-4,6-10H2,1-2H3,(H,15,16)
InChIKeyBHZQVJDOSFYMJR-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77101855
2-ethyl-4-piperazin-1-ylbut-2-enoic acid
CID 77102205
2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
CID 103942814
2-ethyl-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]but-2-enoic acid
CID 102782032
2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid
CID 63905111
4-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 82690958
1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
CID 77101223
2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
CID 104933613
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993190
methyl 2-ethyl-4-(4-methylazepan-1-yl)but-2-enoate
CID 77100900
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid (CID 77101869) is 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid is CCOC1CCN(CC=C(CC)C(=O)O)CC1.
What is the InChIKey of 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is BHZQVJDOSFYMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-11(13(15)16)5-8-14-9-6-12(7-10-14)17-4-2/h5,12H,3-4,6-10H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid?
4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).