tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate

C22H41NO5Si — CID 15402084

IUPACtert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@H](CCC2(C)OCCO2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41NO5Si/c1-20(2,3)28-19(24)23-13-11-17(10-12-22(7)25-14-15-26-22)18(23)16-27-29(8,9)21(4,5)6/h11,13,17-18H,10,12,14-16H2,1-9H3/t17-,18+/m0/s1
InChIKeyXKHAVIIGJXLUAW-ZWKOTPCHSA-N
MW427.66 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 15402084) has the molecular formula C22H41NO5Si and a molecular weight of 427.66 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID15402084
Molecular FormulaC22H41NO5Si
Molecular Weight427.66 g/mol
Exact Mass427.28
IUPAC Nametert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@H](CCC2(C)OCCO2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41NO5Si/c1-20(2,3)28-19(24)23-13-11-17(10-12-22(7)25-14-15-26-22)18(23)16-27-29(8,9)21(4,5)6/h11,13,17-18H,10,12,14-16H2,1-9H3/t17-,18+/m0/s1
InChIKeyXKHAVIIGJXLUAW-ZWKOTPCHSA-N
XLogP5.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 10769369
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate
CID 11760796
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 71122367
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
tert-butyl (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 101491824
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 170726765
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
CID 52951538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate (CID 15402084) is tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=C[C@H](CCC2(C)OCCO2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is XKHAVIIGJXLUAW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H41NO5Si/c1-20(2,3)28-19(24)23-13-11-17(10-12-22(7)25-14-15-26-22)18(23)16-27-29(8,9)21(4,5)6/h11,13,17-18H,10,12,14-16H2,1-9H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 427.66 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 15402084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).