4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid

C11H19NO3 — CID 103249224

IUPAC4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1(CO)CCCC1
InChIInChI=1S/C11H19NO3/c1-9(6-10(14)15)7-12-11(8-13)4-2-3-5-11/h6,12-13H,2-5,7-8H2,1H3,(H,14,15)
InChIKeyJSAUKLPBCPTKJV-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.91
Rot. Bonds5

About 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid

4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid (PubChem CID 103249224) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid
PubChem CID103249224
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1(CO)CCCC1
InChIInChI=1S/C11H19NO3/c1-9(6-10(14)15)7-12-11(8-13)4-2-3-5-11/h6,12-13H,2-5,7-8H2,1H3,(H,14,15)
InChIKeyJSAUKLPBCPTKJV-UHFFFAOYSA-N
XLogP0.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid (CID 103249224) is 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC1(CO)CCCC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid?
The InChIKey is JSAUKLPBCPTKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(6-10(14)15)7-12-11(8-13)4-2-3-5-11/h6,12-13H,2-5,7-8H2,1H3,(H,14,15).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid?
4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103249224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).