benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate

C46H75N3O11Si2 — CID 123229566

IUPACbenzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate
SMILESCC(C)(C)[Si](C)(C)OC(CO)CNC(=O)OCc1ccccc1.CCC(CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.O=C(NCC(O)CO)OCc1ccccc1
InChIInChI=1S/C18H31NO3Si.C17H29NO4Si.C11H15NO4/c1-7-16(22-23(5,6)18(2,3)4)13-19-17(20)21-14-15-11-9-8-10-12-15;1-17(2,3)23(4,5)22-15(12-19)11-18-16(20)21-13-14-9-7-6-8-10-14;13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h8-12,16H,7,13-14H2,1-6H3,(H,19,20);6-10,15,19H,11-13H2,1-5H3,(H,18,20);1-5,10,13-14H,6-8H2,(H,12,15)
InChIKeyUMYDZVPXOIISFR-UHFFFAOYSA-N
MW902.29 g/mol
LogP8.27
Rot. Bonds19

About benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate

benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate (PubChem CID 123229566) has the molecular formula C46H75N3O11Si2 and a molecular weight of 902.29 g/mol. Its IUPAC name is benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate
PubChem CID123229566
Molecular FormulaC46H75N3O11Si2
Molecular Weight902.29 g/mol
Exact Mass901.49
IUPAC Namebenzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate
SMILESCC(C)(C)[Si](C)(C)OC(CO)CNC(=O)OCc1ccccc1.CCC(CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.O=C(NCC(O)CO)OCc1ccccc1
InChIInChI=1S/C18H31NO3Si.C17H29NO4Si.C11H15NO4/c1-7-16(22-23(5,6)18(2,3)4)13-19-17(20)21-14-15-11-9-8-10-12-15;1-17(2,3)23(4,5)22-15(12-19)11-18-16(20)21-13-14-9-7-6-8-10-14;13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h8-12,16H,7,13-14H2,1-6H3,(H,19,20);6-10,15,19H,11-13H2,1-5H3,(H,18,20);1-5,10,13-14H,6-8H2,(H,12,15)
InChIKeyUMYDZVPXOIISFR-UHFFFAOYSA-N
XLogP8.27
TPSA194.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500902.29
LogP ≤ 58.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135024237
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
CID 168597249
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid
CID 66878847
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880873
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880863
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate?
The IUPAC name of benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate (CID 123229566) is benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate.
What is the SMILES notation for benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate?
The canonical SMILES for benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate is CC(C)(C)[Si](C)(C)OC(CO)CNC(=O)OCc1ccccc1.CCC(CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.O=C(NCC(O)CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate?
The InChIKey is UMYDZVPXOIISFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3Si.C17H29NO4Si.C11H15NO4/c1-7-16(22-23(5,6)18(2,3)4)13-19-17(20)21-14-15-11-9-8-10-12-15;1-17(2,3)23(4,5)22-15(12-19)11-18-16(20)21-13-14-9-7-6-8-10-14;13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h8-12,16H,7,13-14H2,1-6H3,(H,19,20);6-10,15,19H,11-13H2,1-5H3,(H,18,20);1-5,10,13-14H,6-8H2,(H,12,15).
What are the key properties of benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate?
benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate has a molecular weight of 902.29 g/mol, XLogP of 8.27, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate is sourced from PubChem (CID 123229566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).