bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate

C14H22N2O6 — CID 139301451

IUPACbis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate
SMILESCC1(C)COC(OC(=O)/C=C/C(=O)OC2NC(C)(C)CO2)N1
InChIInChI=1S/C14H22N2O6/c1-13(2)7-19-11(15-13)21-9(17)5-6-10(18)22-12-16-14(3,4)8-20-12/h5-6,11-12,15-16H,7-8H2,1-4H3/b6-5+
InChIKeySFPDKAGBOQKVTF-AATRIKPKSA-N
MW314.34 g/mol
LogP-0.01
Rot. Bonds4

About bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate

bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate (PubChem CID 139301451) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate
PubChem CID139301451
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namebis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate
SMILESCC1(C)COC(OC(=O)/C=C/C(=O)OC2NC(C)(C)CO2)N1
InChIInChI=1S/C14H22N2O6/c1-13(2)7-19-11(15-13)21-9(17)5-6-10(18)22-12-16-14(3,4)8-20-12/h5-6,11-12,15-16H,7-8H2,1-4H3/b6-5+
InChIKeySFPDKAGBOQKVTF-AATRIKPKSA-N
XLogP-0.01
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethyl-1,3-oxazolidin-2-yl) propanoate
CID 139301428
(4aS,8aR)-3,3,7,7-tetramethyl-2,4,4a,6,8,8a-hexahydro-[1,4]oxazino[3,2-b][1,4]oxazine
CID 139225414
(2R)-2-[(2S)-4,4-dimethyl-1,3-oxazolidin-2-yl]-4,4-dimethyl-1,3-oxazolidine
CID 139225415
4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate
CID 122482350
2-cyclobutyl-4,4-dimethyl-1,3-oxazolidine
CID 117228568
(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
(E)-4-[[(3S,3aR,6S,6aR)-3-[(E)-4-oxopent-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 118404305
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
CID 70390083
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate (CID 139301451) is bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate is CC1(C)COC(OC(=O)/C=C/C(=O)OC2NC(C)(C)CO2)N1.
What is the InChIKey of bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate?
The InChIKey is SFPDKAGBOQKVTF-AATRIKPKSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-13(2)7-19-11(15-13)21-9(17)5-6-10(18)22-12-16-14(3,4)8-20-12/h5-6,11-12,15-16H,7-8H2,1-4H3/b6-5+.
What are the key properties of bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate?
bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate has a molecular weight of 314.34 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dimethyl-1,3-oxazolidin-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 139301451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).