(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one

C16H19NO3 — CID 100979644

IUPAC(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-16(2,3)13-11-20-15(19)17(13)14(18)10-9-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/b10-9+/t13-/m1/s1
InChIKeyCBMHCEDJCLEDBB-WTNCMQEWSA-N
MW273.33 g/mol
LogP3.09
Rot. Bonds2

About (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 100979644) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID100979644
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-16(2,3)13-11-20-15(19)17(13)14(18)10-9-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/b10-9+/t13-/m1/s1
InChIKeyCBMHCEDJCLEDBB-WTNCMQEWSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.09
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

Aglamide D
CID 16099511
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
Locostatin
CID 5702600
4-Benzyl-3-crotonyl-2-oxazolidinone
CID 6383358
methyl 6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyridine-1-carboxylate
CID 118717699
1-(2-Methoxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one
CID 71421750
(E)-1-[(2S)-2-methoxypyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 163018921
(E)-1-[(2R)-2-methoxypyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 163018922
(4S)-4-benzyl-3-but-2-enoyl-oxazolidin-2-one
CID 2733816
(4S)-3-(4,4,4-Trifluorocrotonoyl)-4beta-benzyloxazolidine-2-one
CID 10379977
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 10657387

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one (CID 100979644) is (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one is CC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is CBMHCEDJCLEDBB-WTNCMQEWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)13-11-20-15(19)17(13)14(18)10-9-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/b10-9+/t13-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 273.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 100979644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).