methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate

C12H19NO4 — CID 135024220

IUPACmethyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate
SMILESCOC(=O)/C(=C/C(C)(C)C)CN1CCOC1=O
InChIInChI=1S/C12H19NO4/c1-12(2,3)7-9(10(14)16-4)8-13-5-6-17-11(13)15/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyBVADRXUANKMFKH-VQHVLOKHSA-N
MW241.29 g/mol
LogP1.58
Rot. Bonds3

About methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate

methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate (PubChem CID 135024220) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate
PubChem CID135024220
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate
SMILESCOC(=O)/C(=C/C(C)(C)C)CN1CCOC1=O
InChIInChI=1S/C12H19NO4/c1-12(2,3)7-9(10(14)16-4)8-13-5-6-17-11(13)15/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyBVADRXUANKMFKH-VQHVLOKHSA-N
XLogP1.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate?
The IUPAC name of methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate (CID 135024220) is methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate?
The canonical SMILES for methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate is COC(=O)/C(=C/C(C)(C)C)CN1CCOC1=O.
What is the InChIKey of methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate?
The InChIKey is BVADRXUANKMFKH-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)7-9(10(14)16-4)8-13-5-6-17-11(13)15/h7H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate?
methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate is sourced from PubChem (CID 135024220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).