(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one

C17H21NO3 — CID 91131954

IUPAC(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
SMILESCC(C)(C)C=CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO3/c1-17(2,3)10-9-15(19)18-14(12-21-16(18)20)11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyVIRGVLLCARCEAZ-AWEZNQCLSA-N
MW287.36 g/mol
LogP3.18
Rot. Bonds3

About (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one (PubChem CID 91131954) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
PubChem CID91131954
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
SMILESCC(C)(C)C=CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO3/c1-17(2,3)10-9-15(19)18-14(12-21-16(18)20)11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyVIRGVLLCARCEAZ-AWEZNQCLSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 101241804
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
CID 11002007
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one (CID 91131954) is (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one is CC(C)(C)C=CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one?
The InChIKey is VIRGVLLCARCEAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,3)10-9-15(19)18-14(12-21-16(18)20)11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 91131954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).