tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate

C20H35NO8Si — CID 54706752

IUPACtert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H35NO8Si/c1-18(2,3)29-17(25)21-12(11-26-30(9,10)19(4,5)6)14(22)13-15(23)27-20(7,8)28-16(13)24/h12,22H,11H2,1-10H3,(H,21,25)/t12-/m1/s1
InChIKeySECWWSXOAZAYEZ-GFCCVEGCSA-N
MW445.59 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate (PubChem CID 54706752) has the molecular formula C20H35NO8Si and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate
PubChem CID54706752
Molecular FormulaC20H35NO8Si
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Nametert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H35NO8Si/c1-18(2,3)29-17(25)21-12(11-26-30(9,10)19(4,5)6)14(22)13-15(23)27-20(7,8)28-16(13)24/h12,22H,11H2,1-10H3,(H,21,25)/t12-/m1/s1
InChIKeySECWWSXOAZAYEZ-GFCCVEGCSA-N
XLogP3.55
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54702790
tert-butyl N-[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54678471
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170908324
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 171372732
tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 170552704
tert-butyl N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpent-4-en-2-yl]carbamate
CID 10958910
tert-butyl N-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypent-3-en-2-yl]carbamate
CID 23239903
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate (CID 54706752) is tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is SECWWSXOAZAYEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H35NO8Si/c1-18(2,3)29-17(25)21-12(11-26-30(9,10)19(4,5)6)14(22)13-15(23)27-20(7,8)28-16(13)24/h12,22H,11H2,1-10H3,(H,21,25)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 445.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 54706752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).