2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one

C15H19NO2 — CID 121446372

IUPAC2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1OCCC1c1ccccc1
InChIInChI=1S/C15H19NO2/c1-4-15(2,3)14(17)16-13(10-11-18-16)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3
InChIKeyIGUNBDVVBCPMPR-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.10
Rot. Bonds3

About 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one

2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one (PubChem CID 121446372) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one
PubChem CID121446372
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1OCCC1c1ccccc1
InChIInChI=1S/C15H19NO2/c1-4-15(2,3)14(17)16-13(10-11-18-16)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3
InChIKeyIGUNBDVVBCPMPR-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
CID 139215922
N,3-diphenyl-1,2-oxazolidine-2-carboxamide
CID 154595659
1-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 157336429
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
1-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 129188882
(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 154648413
[3-[(4-fluorophenyl)methyl]azetidin-1-yl]-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]methanone
CID 150818817
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
(4S)-3-[(3R)-3-hydroxy-2,2-dimethylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134277901
3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
CID 72708672
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one?
The IUPAC name of 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one (CID 121446372) is 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one is C=CC(C)(C)C(=O)N1OCCC1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one?
The InChIKey is IGUNBDVVBCPMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-15(2,3)14(17)16-13(10-11-18-16)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3.
What are the key properties of 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one?
2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one is sourced from PubChem (CID 121446372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).