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

C10H15NO4 — CID 77125132

IUPAC4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1CCCC1O
InChIInChI=1S/C10H15NO4/c12-8-3-1-2-7(8)6-11-9(13)4-5-10(14)15/h4-5,7-8,12H,1-3,6H2,(H,11,13)(H,14,15)
InChIKeyOXHSPSSAPWDFJB-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.10
Rot. Bonds4

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

4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 77125132) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID77125132
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1CCCC1O
InChIInChI=1S/C10H15NO4/c12-8-3-1-2-7(8)6-11-9(13)4-5-10(14)15/h4-5,7-8,12H,1-3,6H2,(H,11,13)(H,14,15)
InChIKeyOXHSPSSAPWDFJB-UHFFFAOYSA-N
XLogP-0.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.10
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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Related Compounds

N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]prop-2-enamide
CID 166414598
3-(2,6-dichlorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125042
(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 55011790
3-(2-chloro-6-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125023
N-[(2-hydroxycyclohexyl)methyl]cyclopentanecarboxamide
CID 64928899
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
4-[(2-hydroxycyclohexyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673772
N-[(2-hydroxycyclopentyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79208729
N-[(2-hydroxycyclohexyl)methyl]-2-(methylamino)acetamide
CID 64912652
N-[(2-hydroxycyclohexyl)methyl]hexanamide
CID 64912157
5-bromo-N-[(2-hydroxycyclohexyl)methyl]pentanamide
CID 107910184
(E)-3-(3-aminophenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 115344347

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid (CID 77125132) is 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCC1CCCC1O.
What is the InChIKey of 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is OXHSPSSAPWDFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c12-8-3-1-2-7(8)6-11-9(13)4-5-10(14)15/h4-5,7-8,12H,1-3,6H2,(H,11,13)(H,14,15).
What are the key properties of 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77125132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).