4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid

C9H13NO4 — CID 123696862

IUPAC4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1CCCC1O
InChIInChI=1S/C9H13NO4/c11-7-3-1-2-6(7)10-8(12)4-5-9(13)14/h4-7,11H,1-3H2,(H,10,12)(H,13,14)
InChIKeyQQTFNWHTTYJHSE-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.34
Rot. Bonds3

About 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid

4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid (PubChem CID 123696862) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid
PubChem CID123696862
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1CCCC1O
InChIInChI=1S/C9H13NO4/c11-7-3-1-2-6(7)10-8(12)4-5-9(13)14/h4-7,11H,1-3H2,(H,10,12)(H,13,14)
InChIKeyQQTFNWHTTYJHSE-UHFFFAOYSA-N
XLogP-0.34
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.34
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-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid (CID 123696862) is 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC1CCCC1O.
What is the InChIKey of 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QQTFNWHTTYJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-7-3-1-2-6(7)10-8(12)4-5-9(13)14/h4-7,11H,1-3H2,(H,10,12)(H,13,14).
What are the key properties of 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid?
4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123696862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).