2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H46N2O6Si — CID 66697682

IUPAC2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCO[C@@H]1C[C@H]([C@H]2OC(C)(C)N(C(=O)OCC[Si](C)(C)C)[C@H]2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H46N2O6Si/c1-27(2,3)36-25(31)29-19-21(33-6)18-22(29)24-23(17-20-13-11-10-12-14-20)30(28(4,5)35-24)26(32)34-15-16-37(7,8)9/h10-14,21-24H,15-19H2,1-9H3/t21-,22-,23+,24-/m1/s1
InChIKeyWIFITOQLSFNXQP-JLLPCOHGSA-N
MW534.77 g/mol
LogP5.53
Rot. Bonds7

About 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 66697682) has the molecular formula C28H46N2O6Si and a molecular weight of 534.77 g/mol. Its IUPAC name is 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID66697682
Molecular FormulaC28H46N2O6Si
Molecular Weight534.77 g/mol
Exact Mass534.31
IUPAC Name2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCO[C@@H]1C[C@H]([C@H]2OC(C)(C)N(C(=O)OCC[Si](C)(C)C)[C@H]2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H46N2O6Si/c1-27(2,3)36-25(31)29-19-21(33-6)18-22(29)24-23(17-20-13-11-10-12-14-20)30(28(4,5)35-24)26(32)34-15-16-37(7,8)9/h10-14,21-24H,15-19H2,1-9H3/t21-,22-,23+,24-/m1/s1
InChIKeyWIFITOQLSFNXQP-JLLPCOHGSA-N
XLogP5.53
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl (4S,5R)-4-benzyl-2,2-dimethyl-5-[(2R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
CID 67085000
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate
CID 68814974
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(3,3-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate
CID 68817555
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
5-O-benzyl 3-O-tert-butyl (3aS,6R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 10574150
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate
CID 86615389
tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate
CID 59168018
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139928733

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 66697682) is 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CO[C@@H]1C[C@H]([C@H]2OC(C)(C)N(C(=O)OCC[Si](C)(C)C)[C@H]2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WIFITOQLSFNXQP-JLLPCOHGSA-N. The full InChI is InChI=1S/C28H46N2O6Si/c1-27(2,3)36-25(31)29-19-21(33-6)18-22(29)24-23(17-20-13-11-10-12-14-20)30(28(4,5)35-24)26(32)34-15-16-37(7,8)9/h10-14,21-24H,15-19H2,1-9H3/t21-,22-,23+,24-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 534.77 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66697682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).