ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate

C12H17NO5 — CID 135081480

IUPACethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)OC[C@H]1C(C)C
InChIInChI=1S/C12H17NO5/c1-4-17-11(15)6-5-10(14)13-9(8(2)3)7-18-12(13)16/h5-6,8-9H,4,7H2,1-3H3/b6-5+/t9-/m0/s1
InChIKeyMTDIFSVGUSPUIJ-CYNONHLPSA-N
MW255.27 g/mol
LogP1.11
Rot. Bonds4

About ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate

ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate (PubChem CID 135081480) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate
PubChem CID135081480
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)OC[C@H]1C(C)C
InChIInChI=1S/C12H17NO5/c1-4-17-11(15)6-5-10(14)13-9(8(2)3)7-18-12(13)16/h5-6,8-9H,4,7H2,1-3H3/b6-5+/t9-/m0/s1
InChIKeyMTDIFSVGUSPUIJ-CYNONHLPSA-N
XLogP1.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate (CID 135081480) is ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate is CCOC(=O)/C=C/C(=O)N1C(=O)OC[C@H]1C(C)C.
What is the InChIKey of ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate?
The InChIKey is MTDIFSVGUSPUIJ-CYNONHLPSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-17-11(15)6-5-10(14)13-9(8(2)3)7-18-12(13)16/h5-6,8-9H,4,7H2,1-3H3/b6-5+/t9-/m0/s1.
What are the key properties of ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate?
ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate has a molecular weight of 255.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]but-2-enoate is sourced from PubChem (CID 135081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).