2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid

C12H21NO3 — CID 103942814

IUPAC2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCC(C(C)O)C1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-10(12(15)16)4-6-13-7-5-11(8-13)9(2)14/h4,9,11,14H,3,5-8H2,1-2H3,(H,15,16)
InChIKeyCINRCLITDXDSKQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.11
Rot. Bonds5

About 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid

2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid (PubChem CID 103942814) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
PubChem CID103942814
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCC(C(C)O)C1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-10(12(15)16)4-6-13-7-5-11(8-13)9(2)14/h4,9,11,14H,3,5-8H2,1-2H3,(H,15,16)
InChIKeyCINRCLITDXDSKQ-UHFFFAOYSA-N
XLogP1.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic 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

2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77101855
methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 103942816
4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
CID 77101869
1-[1-(2,2-dimethoxyethyl)pyrrolidin-3-yl]ethanol
CID 112626536
2-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]acetic acid
CID 129496143
2-[3-(1-hydroxyethyl)piperidin-1-yl]acetic acid
CID 121201670
2-ethyl-4-(2-propan-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 77102016
2-ethyl-4-piperazin-1-ylbut-2-enoic acid
CID 77102205
1-[1-(5-aminopentyl)pyrrolidin-3-yl]ethanol
CID 112624715
1-[1-(3-chloro-2-methylpropyl)pyrrolidin-3-yl]ethanol
CID 112628064
1-[1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl]ethanol
CID 112628491
(1R)-1-[(3R)-1-propylpiperidin-3-yl]ethanol
CID 51697339

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid (CID 103942814) is 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid is CCC(=CCN1CCC(C(C)O)C1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid?
The InChIKey is CINRCLITDXDSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-10(12(15)16)4-6-13-7-5-11(8-13)9(2)14/h4,9,11,14H,3,5-8H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid?
2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 103942814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).