4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid

C13H23NO3 — CID 77101656

IUPAC4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCO)C1CCCC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(13(16)17)7-8-14(9-10-15)12-5-3-4-6-12/h7,12,15H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyLUGXFKBYXGUQOQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.64
Rot. Bonds7

About 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid

4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77101656) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77101656
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCO)C1CCCC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(13(16)17)7-8-14(9-10-15)12-5-3-4-6-12/h7,12,15H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyLUGXFKBYXGUQOQ-UHFFFAOYSA-N
XLogP1.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid
CID 77100996
2-[cyclopentyl(3-methylbut-2-enyl)amino]ethanol
CID 62014272
4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
CID 102863829
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
2-[[(E)-but-2-enyl]-cyclobutylamino]ethanol
CID 102676564
2-[cyclopentyl(octyl)amino]ethanol
CID 62015443
2-[cyclopentyl(2-hydroxyethyl)amino]-N,N-diethylacetamide
CID 62015445
2-[cyclohexyl(2-hydroxyethyl)amino]ethanol;nickel
CID 88833532
5-[cyclobutyl(2-hydroxyethyl)amino]pentanoic acid
CID 102863962
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
2-[cyclopentyl(2-hydroxyethyl)amino]-N,N-dipropylacetamide
CID 62015247
methyl 2-[cyclobutyl(2-hydroxyethyl)amino]acetate
CID 102677162

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid (CID 77101656) is 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(CCO)C1CCCC1)C(=O)O.
What is the InChIKey of 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is LUGXFKBYXGUQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-11(13(16)17)7-8-14(9-10-15)12-5-3-4-6-12/h7,12,15H,2-6,8-10H2,1H3,(H,16,17).
What are the key properties of 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).