benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C31H39NO5Si — CID 71002734

IUPACbenzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@H](CO)[C@@H](CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H39NO5Si/c1-30(2,38(35,25-16-10-6-11-17-25)26-18-12-7-13-19-26)21-20-27-28(22-33)37-31(3,4)32(27)29(34)36-23-24-14-8-5-9-15-24/h5-19,27-28,33,35H,20-23H2,1-4H3/t27-,28-/m1/s1
InChIKeyKKNSPNNTDDDTSD-VSGBNLITSA-N
MW533.74 g/mol
LogP4.43
Rot. Bonds9

About benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 71002734) has the molecular formula C31H39NO5Si and a molecular weight of 533.74 g/mol. Its IUPAC name is benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID71002734
Molecular FormulaC31H39NO5Si
Molecular Weight533.74 g/mol
Exact Mass533.26
IUPAC Namebenzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@H](CO)[C@@H](CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H39NO5Si/c1-30(2,38(35,25-16-10-6-11-17-25)26-18-12-7-13-19-26)21-20-27-28(22-33)37-31(3,4)32(27)29(34)36-23-24-14-8-5-9-15-24/h5-19,27-28,33,35H,20-23H2,1-4H3/t27-,28-/m1/s1
InChIKeyKKNSPNNTDDDTSD-VSGBNLITSA-N
XLogP4.43
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 142742202
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
CID 70081898
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67661202
hydroxy-(2-methyl-4-piperidin-4-ylbutan-2-yl)-diphenylsilane
CID 171400301
benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 102327314
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 71002734) is benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)O[C@H](CO)[C@@H](CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KKNSPNNTDDDTSD-VSGBNLITSA-N. The full InChI is InChI=1S/C31H39NO5Si/c1-30(2,38(35,25-16-10-6-11-17-25)26-18-12-7-13-19-26)21-20-27-28(22-33)37-31(3,4)32(27)29(34)36-23-24-14-8-5-9-15-24/h5-19,27-28,33,35H,20-23H2,1-4H3/t27-,28-/m1/s1.
What are the key properties of benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 533.74 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 71002734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).