(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one

C31H43NO4Si — CID 135032062

IUPAC(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one
SMILESC=C(COCc1ccccc1)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(CO[Si](C)(C)C(C)(C)C)C1CCC1
InChIInChI=1S/C31H43NO4Si/c1-24(21-34-22-26-16-11-8-12-17-26)28-31(27-18-13-19-27,23-35-37(5,6)30(2,3)4)32(29(33)36-28)20-25-14-9-7-10-15-25/h7-12,14-17,27-28H,1,13,18-23H2,2-6H3/t28-,31-/m1/s1
InChIKeyNLBOKHFOZCACCI-GRKNLSHJSA-N
MW521.77 g/mol
LogP7.34
Rot. Bonds11

About (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one

(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one (PubChem CID 135032062) has the molecular formula C31H43NO4Si and a molecular weight of 521.77 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one
PubChem CID135032062
Molecular FormulaC31H43NO4Si
Molecular Weight521.77 g/mol
Exact Mass521.30
IUPAC Name(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one
SMILESC=C(COCc1ccccc1)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(CO[Si](C)(C)C(C)(C)C)C1CCC1
InChIInChI=1S/C31H43NO4Si/c1-24(21-34-22-26-16-11-8-12-17-26)28-31(27-18-13-19-27,23-35-37(5,6)30(2,3)4)32(29(33)36-28)20-25-14-9-7-10-15-25/h7-12,14-17,27-28H,1,13,18-23H2,2-6H3/t28-,31-/m1/s1
InChIKeyNLBOKHFOZCACCI-GRKNLSHJSA-N
XLogP7.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[(2R,3R)-2-phenyl-3-propan-2-yloxetan-3-yl]carbamate
CID 21608983
(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-hydroxyprop-1-en-2-yl)-1,3-oxazolidin-2-one
CID 59254763
tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 10873559
(4S,5R)-4,5-diphenyl-3-(3-trimethylsilylprop-2-ynyl)-1,3-oxazolidin-2-one
CID 11617227
tert-butyl (4R)-4-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11953595
tert-butyl (2R,4R)-2-[(E,3R)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15445290
(4S,5R)-3-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylpenta-1,3-dienyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 71530234
(4R,5S)-4,5-diphenyl-3-[(1S)-1-trimethylsilyloxypropyl]-1,3-oxazolidin-2-one
CID 101262926
(4R,5S)-4,5-diphenyl-3-[(1R)-1-trimethylsilyloxypropyl]-1,3-oxazolidin-2-one
CID 134832330
tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833501
tert-butyl (4R)-4-phenyl-2-[(1R)-1-phenylmethoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate
CID 134878401
(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-1,3-oxazolidin-2-one
CID 135032063

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one (CID 135032062) is (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one is C=C(COCc1ccccc1)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(CO[Si](C)(C)C(C)(C)C)C1CCC1.
What is the InChIKey of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?
The InChIKey is NLBOKHFOZCACCI-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H43NO4Si/c1-24(21-34-22-26-16-11-8-12-17-26)28-31(27-18-13-19-27,23-35-37(5,6)30(2,3)4)32(29(33)36-28)20-25-14-9-7-10-15-25/h7-12,14-17,27-28H,1,13,18-23H2,2-6H3/t28-,31-/m1/s1.
What are the key properties of (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one?
(4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one has a molecular weight of 521.77 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclobutyl-5-(3-phenylmethoxyprop-1-en-2-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 135032062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).