tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C22H43NO6Si — CID 53392642

IUPACtert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](CCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43NO6Si/c1-20(2,3)28-19(25)23-14-16-18(27-22(7,8)26-16)17(23)15(12-11-13-24)29-30(9,10)21(4,5)6/h15-18,24H,11-14H2,1-10H3/t15-,16-,17+,18-/m1/s1
InChIKeyVLLDTEMXMHJMEZ-ZJPYXAASSA-N
MW445.67 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 53392642) has the molecular formula C22H43NO6Si and a molecular weight of 445.67 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID53392642
Molecular FormulaC22H43NO6Si
Molecular Weight445.67 g/mol
Exact Mass445.29
IUPAC Nametert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](CCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43NO6Si/c1-20(2,3)28-19(25)23-14-16-18(27-22(7,8)26-16)17(23)15(12-11-13-24)29-30(9,10)21(4,5)6/h15-18,24H,11-14H2,1-10H3/t15-,16-,17+,18-/m1/s1
InChIKeyVLLDTEMXMHJMEZ-ZJPYXAASSA-N
XLogP4.29
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-tert-butyl 4-(((tert-butyldimethylsilyl)oxy)methyl)-6-(cyanomethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 15511185
tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 24754735
tert-butyl (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 24754736
tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 135028601
tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139089478
(1S,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682218
(1R,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682219
tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819334
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 170851374
Tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044364
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053375
tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58682798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 53392642) is tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](CCCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is VLLDTEMXMHJMEZ-ZJPYXAASSA-N. The full InChI is InChI=1S/C22H43NO6Si/c1-20(2,3)28-19(25)23-14-16-18(27-22(7,8)26-16)17(23)15(12-11-13-24)29-30(9,10)21(4,5)6/h15-18,24H,11-14H2,1-10H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 445.67 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 53392642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).