4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H19NO4 — CID 106120302

IUPAC4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1CCC(O)C1
InChIInChI=1S/C12H19NO4/c1-7(8(2)12(16)17)11(15)13-6-9-3-4-10(14)5-9/h9-10,14H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVUYSCBOFBHNYBR-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.68
Rot. Bonds4

About 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 106120302) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID106120302
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1CCC(O)C1
InChIInChI=1S/C12H19NO4/c1-7(8(2)12(16)17)11(15)13-6-9-3-4-10(14)5-9/h9-10,14H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVUYSCBOFBHNYBR-UHFFFAOYSA-N
XLogP0.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.68
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-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 106120302) is 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC1CCC(O)C1.
What is the InChIKey of 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is VUYSCBOFBHNYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(8(2)12(16)17)11(15)13-6-9-3-4-10(14)5-9/h9-10,14H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclopentyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 106120302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).