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

C14H16ClNO3 — CID 11594357

IUPAC(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)CCl)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H16ClNO3/c1-14(2)11(8-10-6-4-3-5-7-10)16(12(17)9-15)13(18)19-14/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyLIHDZEYINQVIFE-LLVKDONJSA-N
MW281.74 g/mol
LogP2.59
Rot. Bonds3

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

(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 11594357) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID11594357
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)CCl)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H16ClNO3/c1-14(2)11(8-10-6-4-3-5-7-10)16(12(17)9-15)13(18)19-14/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyLIHDZEYINQVIFE-LLVKDONJSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4S)-4-benzyl-5,5-dimethyl-3-[(4R)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101271722
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 154719500
4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 175084249
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
(4S)-4-benzyl-3-tert-butyl-5,5-dimethyl-1,3-oxazolidin-2-one
CID 176760746
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
(4S)-4-benzyl-3-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11475314
2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
CID 22894176

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one (CID 11594357) is (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)CCl)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is LIHDZEYINQVIFE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-14(2)11(8-10-6-4-3-5-7-10)16(12(17)9-15)13(18)19-14/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 281.74 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11594357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).