tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C21H33NO10 — CID 10874191

IUPACtert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO10/c1-11(23)28-13(9-15(25)27-8)17(29-12(2)24)16-18-14(30-21(6,7)31-18)10-22(16)19(26)32-20(3,4)5/h13-14,16-18H,9-10H2,1-8H3/t13-,14-,16-,17+,18-/m0/s1
InChIKeyHQFREMHRYRGRIR-XWJBARJFSA-N
MW459.49 g/mol
LogP1.55
Rot. Bonds6

About tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 10874191) has the molecular formula C21H33NO10 and a molecular weight of 459.49 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID10874191
Molecular FormulaC21H33NO10
Molecular Weight459.49 g/mol
Exact Mass459.21
IUPAC Nametert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO10/c1-11(23)28-13(9-15(25)27-8)17(29-12(2)24)16-18-14(30-21(6,7)31-18)10-22(16)19(26)32-20(3,4)5/h13-14,16-18H,9-10H2,1-8H3/t13-,14-,16-,17+,18-/m0/s1
InChIKeyHQFREMHRYRGRIR-XWJBARJFSA-N
XLogP1.55
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-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

methyl 2-(bis(tert-butoxycarbonyl)amino)-3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)propanoate
CID 164889199
tert-butyl (3aR,4R,6aS)-4-[(1R,2R)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10895788
Tert-butyl 4-(hydroxymethyl)-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 90157867
(3aS,6R,6aR)-tert-butyl 4-(2-(tert-butoxy)-2-oxoethyl)-6-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 90157869
Tert-butyl 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 90158461
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 (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 118446207
tert-butyl (3aR,4R,6R,6aR)-4-(hydroxymethyl)-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 132187647
[(3aS,4R,6R,6aR)-5-acetyl-6-(13-methoxy-10-oxotridecyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
CID 10528843
tert-butyl (4R,5S)-5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 10915707
tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10948785
tert-butyl (4S,5S)-5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 11003248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 10874191) is tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-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 (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC(=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is HQFREMHRYRGRIR-XWJBARJFSA-N. The full InChI is InChI=1S/C21H33NO10/c1-11(23)28-13(9-15(25)27-8)17(29-12(2)24)16-18-14(30-21(6,7)31-18)10-22(16)19(26)32-20(3,4)5/h13-14,16-18H,9-10H2,1-8H3/t13-,14-,16-,17+,18-/m0/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 459.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-[(1S,2S)-1,2-diacetyloxy-4-methoxy-4-oxobutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 10874191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).