4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid

C9H15NO4 — CID 106670177

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CC(O)C(O)C1
InChIInChI=1S/C9H15NO4/c1-6(2-9(13)14)3-10-4-7(11)8(12)5-10/h2,7-8,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyFHJUOAUFLCKPNY-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.95
Rot. Bonds3

About 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid

4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 106670177) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID106670177
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CC(O)C(O)C1
InChIInChI=1S/C9H15NO4/c1-6(2-9(13)14)3-10-4-7(11)8(12)5-10/h2,7-8,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyFHJUOAUFLCKPNY-UHFFFAOYSA-N
XLogP-0.95
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid (CID 106670177) is 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CC(O)C(O)C1.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is FHJUOAUFLCKPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2-9(13)14)3-10-4-7(11)8(12)5-10/h2,7-8,11-12H,3-5H2,1H3,(H,13,14).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid?
4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 106670177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).