tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate

C22H37NO6Si — CID 140542185

IUPACtert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2c(c1)OCO2)[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO6Si/c1-21(2,3)28-20(25)23-16(19(13-24)29-30(7,8)22(4,5)6)11-15-9-10-17-18(12-15)27-14-26-17/h9-10,12,16,19,24H,11,13-14H2,1-8H3,(H,23,25)/t16?,19-/m0/s1
InChIKeyIONCSOGQFRVZAH-CVMIBEPCSA-N
MW439.63 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate

tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate (PubChem CID 140542185) has the molecular formula C22H37NO6Si and a molecular weight of 439.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
PubChem CID140542185
Molecular FormulaC22H37NO6Si
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Nametert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2c(c1)OCO2)[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO6Si/c1-21(2,3)28-20(25)23-16(19(13-24)29-30(7,8)22(4,5)6)11-15-9-10-17-18(12-15)27-14-26-17/h9-10,12,16,19,24H,11,13-14H2,1-8H3,(H,23,25)/t16?,19-/m0/s1
InChIKeyIONCSOGQFRVZAH-CVMIBEPCSA-N
XLogP4.23
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874309
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71038156
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
CID 54130199
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 67664082
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate (CID 140542185) is tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc2c(c1)OCO2)[C@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate?
The InChIKey is IONCSOGQFRVZAH-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H37NO6Si/c1-21(2,3)28-20(25)23-16(19(13-24)29-30(7,8)22(4,5)6)11-15-9-10-17-18(12-15)27-14-26-17/h9-10,12,16,19,24H,11,13-14H2,1-8H3,(H,23,25)/t16?,19-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate has a molecular weight of 439.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 140542185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).