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

C11H19NO3 — CID 103255214

IUPAC(E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCC1CCCC1CO
InChIInChI=1S/C11H19NO3/c13-8-10-4-1-3-9(10)7-12-6-2-5-11(14)15/h2,5,9-10,12-13H,1,3-4,6-8H2,(H,14,15)/b5-2+
InChIKeyQPBHJYZDKKRWEJ-GORDUTHDSA-N
MW213.28 g/mol
LogP0.63
Rot. Bonds6

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

(E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid (PubChem CID 103255214) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
PubChem CID103255214
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCC1CCCC1CO
InChIInChI=1S/C11H19NO3/c13-8-10-4-1-3-9(10)7-12-6-2-5-11(14)15/h2,5,9-10,12-13H,1,3-4,6-8H2,(H,14,15)/b5-2+
InChIKeyQPBHJYZDKKRWEJ-GORDUTHDSA-N
XLogP0.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.63
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 (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid (CID 103255214) is (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid is O=C(O)/C=C/CNCC1CCCC1CO.
What is the InChIKey of (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
The InChIKey is QPBHJYZDKKRWEJ-GORDUTHDSA-N. The full InChI is InChI=1S/C11H19NO3/c13-8-10-4-1-3-9(10)7-12-6-2-5-11(14)15/h2,5,9-10,12-13H,1,3-4,6-8H2,(H,14,15)/b5-2+.
What are the key properties of (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid?
(E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid is sourced from PubChem (CID 103255214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).