(4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one

C13H13NO2 — CID 170329281

IUPAC(4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC#Cc1ccc([C@H]2NC(=O)OC2(C)C)cc1
InChIInChI=1S/C13H13NO2/c1-4-9-5-7-10(8-6-9)11-13(2,3)16-12(15)14-11/h1,5-8,11H,2-3H3,(H,14,15)/t11-/m1/s1
InChIKeyJNQMVCXQHCAKIS-LLVKDONJSA-N
MW215.25 g/mol
LogP2.23
Rot. Bonds1

About (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one

(4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 170329281) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID170329281
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC#Cc1ccc([C@H]2NC(=O)OC2(C)C)cc1
InChIInChI=1S/C13H13NO2/c1-4-9-5-7-10(8-6-9)11-13(2,3)16-12(15)14-11/h1,5-8,11H,2-3H3,(H,14,15)/t11-/m1/s1
InChIKeyJNQMVCXQHCAKIS-LLVKDONJSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 175307189
(4S)-4-[4-[tert-butyl(dimethyl)silyl]phenyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 175445190
5,5-dimethyl-4-naphthalen-2-yl-1,3-oxazolidin-2-one
CID 85177233
4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane
CID 151208021
4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one
CID 59873055
2-(4-ethynylphenyl)-1,3-dioxane
CID 12988134
2-(4-ethynylphenyl)-4-methyl-1,3-dioxolane
CID 142400079
(4S)-5,5-dimethyl-4-(4-phenylphenyl)-1,3-oxazinan-2-one
CID 171186947
3-(4-ethynylphenyl)dioxolane
CID 87678881
4-[(Z)-but-2-enyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 163795265
(2R)-2-(4-ethynylphenyl)piperidine
CID 130616360
2-(4-ethynylphenyl)oxane
CID 139689024

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one (CID 170329281) is (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one is C#Cc1ccc([C@H]2NC(=O)OC2(C)C)cc1.
What is the InChIKey of (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is JNQMVCXQHCAKIS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13NO2/c1-4-9-5-7-10(8-6-9)11-13(2,3)16-12(15)14-11/h1,5-8,11H,2-3H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
(4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 215.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethynylphenyl)-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 170329281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).