4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid

C10H15NO4 — CID 77056110

IUPAC4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1(O)CCCC1
InChIInChI=1S/C10H15NO4/c12-8(3-4-9(13)14)11-7-10(15)5-1-2-6-10/h3-4,15H,1-2,5-7H2,(H,11,12)(H,13,14)
InChIKeyJEJJPDPDOXQNGO-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.05
Rot. Bonds4

About 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid

4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 77056110) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID77056110
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC1(O)CCCC1
InChIInChI=1S/C10H15NO4/c12-8(3-4-9(13)14)11-7-10(15)5-1-2-6-10/h3-4,15H,1-2,5-7H2,(H,11,12)(H,13,14)
InChIKeyJEJJPDPDOXQNGO-UHFFFAOYSA-N
XLogP0.05
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 ≤ 50.05
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

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
CID 77056625
(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
CID 103965499
(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
CID 103253236
N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 77056779
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]acetamide
CID 130634547
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
3-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
(E)-4-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 83121179
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
N-[(1-hydroxycyclobutyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111539371
2-amino-N-[(1-hydroxycycloheptyl)methyl]acetamide
CID 65122282
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid (CID 77056110) is 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCC1(O)CCCC1.
What is the InChIKey of 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is JEJJPDPDOXQNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c12-8(3-4-9(13)14)11-7-10(15)5-1-2-6-10/h3-4,15H,1-2,5-7H2,(H,11,12)(H,13,14).
What are the key properties of 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid?
4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77056110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).