(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one

C21H31NO4Si — CID 101241804

IUPAC(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO4Si/c1-21(2,3)27(4,5)26-14-10-9-13-19(23)22-18(16-25-20(22)24)15-17-11-7-6-8-12-17/h6-9,11-13,18H,10,14-16H2,1-5H3/b13-9+/t18-/m0/s1
InChIKeyBBPBRABUVGYZKY-FUNAXGEOSA-N
MW389.57 g/mol
LogP4.54
Rot. Bonds7

About (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 101241804) has the molecular formula C21H31NO4Si and a molecular weight of 389.57 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID101241804
Molecular FormulaC21H31NO4Si
Molecular Weight389.57 g/mol
Exact Mass389.20
IUPAC Name(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO4Si/c1-21(2,3)27(4,5)26-14-10-9-13-19(23)22-18(16-25-20(22)24)15-17-11-7-6-8-12-17/h6-9,11-13,18H,10,14-16H2,1-5H3/b13-9+/t18-/m0/s1
InChIKeyBBPBRABUVGYZKY-FUNAXGEOSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
CID 12018409
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4R)-4-benzyl-3-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyethenyl]-1,3-oxazolidin-2-one
CID 102297158
[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate
CID 57382156
(4S)-4-benzyl-3-[(E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 10908274
(4S)-4-benzyl-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 131746618
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
CID 11002007
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one (CID 101241804) is (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one is CC(C)(C)[Si](C)(C)OCC/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is BBPBRABUVGYZKY-FUNAXGEOSA-N. The full InChI is InChI=1S/C21H31NO4Si/c1-21(2,3)27(4,5)26-14-10-9-13-19(23)22-18(16-25-20(22)24)15-17-11-7-6-8-12-17/h6-9,11-13,18H,10,14-16H2,1-5H3/b13-9+/t18-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 389.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101241804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).