benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H37NO5Si — CID 56834511

IUPACbenzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@H]([C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5Si/c1-22(2,3)30(6,7)28-15-11-14-19(25)20-16-24(23(4,5)29-20)21(26)27-17-18-12-9-8-10-13-18/h8-14,19-20,25H,15-17H2,1-7H3/b14-11+/t19-,20-/m0/s1
InChIKeyXOIXUTVMRNIOJW-MKIFFDSSSA-N
MW435.64 g/mol
LogP4.70
Rot. Bonds7

About benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 56834511) has the molecular formula C23H37NO5Si and a molecular weight of 435.64 g/mol. Its IUPAC name is benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID56834511
Molecular FormulaC23H37NO5Si
Molecular Weight435.64 g/mol
Exact Mass435.24
IUPAC Namebenzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@H]([C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5Si/c1-22(2,3)30(6,7)28-15-11-14-19(25)20-16-24(23(4,5)29-20)21(26)27-17-18-12-9-8-10-13-18/h8-14,19-20,25H,15-17H2,1-7H3/b14-11+/t19-,20-/m0/s1
InChIKeyXOIXUTVMRNIOJW-MKIFFDSSSA-N
XLogP4.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
Benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 14771966
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
(3R,4R)-Benzyl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 10331712
Benzyl 2,3-dihydroxypyrrolidine-1-carboxylate
CID 11075455
1-Pyrrolidinecarboxylic acid, 3,4-dihydroxy-, phenylmethyl ester, cis-
CID 14771965
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
(3R,4R)-benzyl 3-(2-bromoethoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 86729514
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 56834511) is benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)O[C@H]([C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XOIXUTVMRNIOJW-MKIFFDSSSA-N. The full InChI is InChI=1S/C23H37NO5Si/c1-22(2,3)30(6,7)28-15-11-14-19(25)20-16-24(23(4,5)29-20)21(26)27-17-18-12-9-8-10-13-18/h8-14,19-20,25H,15-17H2,1-7H3/b14-11+/t19-,20-/m0/s1.
What are the key properties of benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 435.64 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 56834511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).