2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid

C13H23NO3 — CID 103260326

IUPAC2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
SMILESCCC(=CCNCC1(CO)CCCC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(12(16)17)5-8-14-9-13(10-15)6-3-4-7-13/h5,14-15H,2-4,6-10H2,1H3,(H,16,17)
InChIKeyGHYFSAQSQDVONY-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.55
Rot. Bonds7

About 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid

2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid (PubChem CID 103260326) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
PubChem CID103260326
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
SMILESCCC(=CCNCC1(CO)CCCC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(12(16)17)5-8-14-9-13(10-15)6-3-4-7-13/h5,14-15H,2-4,6-10H2,1H3,(H,16,17)
InChIKeyGHYFSAQSQDVONY-UHFFFAOYSA-N
XLogP1.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid (CID 103260326) is 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid is CCC(=CCNCC1(CO)CCCC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
The InChIKey is GHYFSAQSQDVONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-11(12(16)17)5-8-14-9-13(10-15)6-3-4-7-13/h5,14-15H,2-4,6-10H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid is sourced from PubChem (CID 103260326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).