methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate

C17H33NO5Si — CID 102427023

IUPACmethyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
SMILESCOC(=O)C[C@H]1NC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H33NO5Si/c1-16(2,3)24(7,8)23-12-10-18-11(9-13(19)20-6)14-15(12)22-17(4,5)21-14/h11-12,14-15,18H,9-10H2,1-8H3/t11-,12+,14-,15-/m1/s1
InChIKeyOGLKKQPVKWWIMV-AYRXBEOTSA-N
MW359.54 g/mol
LogP2.43
Rot. Bonds4

About methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate

methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate (PubChem CID 102427023) has the molecular formula C17H33NO5Si and a molecular weight of 359.54 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
PubChem CID102427023
Molecular FormulaC17H33NO5Si
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Namemethyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
SMILESCOC(=O)C[C@H]1NC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H33NO5Si/c1-16(2,3)24(7,8)23-12-10-18-11(9-13(19)20-6)14-15(12)22-17(4,5)21-14/h11-12,14-15,18H,9-10H2,1-8H3/t11-,12+,14-,15-/m1/s1
InChIKeyOGLKKQPVKWWIMV-AYRXBEOTSA-N
XLogP2.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 56648197
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
CID 53302300
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
[(3aS,4S,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 11652182
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
methyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 68931973
[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
CID 177473413
(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide
CID 90176398
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate (CID 102427023) is methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate is COC(=O)C[C@H]1NC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate?
The InChIKey is OGLKKQPVKWWIMV-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H33NO5Si/c1-16(2,3)24(7,8)23-12-10-18-11(9-13(19)20-6)14-15(12)22-17(4,5)21-14/h11-12,14-15,18H,9-10H2,1-8H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate?
methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate has a molecular weight of 359.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate is sourced from PubChem (CID 102427023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).