2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid

C9H15NO3 — CID 67852972

IUPAC2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid
SMILESCC(=CC(C)C1NCCO1)C(=O)O
InChIInChI=1S/C9H15NO3/c1-6(5-7(2)9(11)12)8-10-3-4-13-8/h5-6,8,10H,3-4H2,1-2H3,(H,11,12)
InChIKeyYXPDRFMZELRNNB-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.60
Rot. Bonds3

About 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid

2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid (PubChem CID 67852972) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid
PubChem CID67852972
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid
SMILESCC(=CC(C)C1NCCO1)C(=O)O
InChIInChI=1S/C9H15NO3/c1-6(5-7(2)9(11)12)8-10-3-4-13-8/h5-6,8,10H,3-4H2,1-2H3,(H,11,12)
InChIKeyYXPDRFMZELRNNB-UHFFFAOYSA-N
XLogP0.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
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 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid?
The IUPAC name of 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid (CID 67852972) is 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid?
The canonical SMILES for 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid is CC(=CC(C)C1NCCO1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid?
The InChIKey is YXPDRFMZELRNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(5-7(2)9(11)12)8-10-3-4-13-8/h5-6,8,10H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid?
2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3-oxazolidin-2-yl)pent-2-enoic acid is sourced from PubChem (CID 67852972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).