1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate

C21H33NO9 — CID 102416801

IUPAC1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@]2(O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO9/c1-8-26-17(24)13-9-10-21(22(13)18(25)31-19(3,4)5)16-15(29-20(6,7)30-16)14(28-21)11-27-12(2)23/h13-16H,8-11H2,1-7H3/t13-,14+,15+,16+,21+/m0/s1
InChIKeyFGHQFFHKPQAAEY-XFPUZKTBSA-N
MW443.49 g/mol
LogP2.13
Rot. Bonds4

About 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 102416801) has the molecular formula C21H33NO9 and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
PubChem CID102416801
Molecular FormulaC21H33NO9
Molecular Weight443.49 g/mol
Exact Mass443.22
IUPAC Name1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@]2(O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO9/c1-8-26-17(24)13-9-10-21(22(13)18(25)31-19(3,4)5)16-15(29-20(6,7)30-16)14(28-21)11-27-12(2)23/h13-16H,8-11H2,1-7H3/t13-,14+,15+,16+,21+/m0/s1
InChIKeyFGHQFFHKPQAAEY-XFPUZKTBSA-N
XLogP2.13
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate
CID 10906354
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
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate
CID 142059015
(2S,4R)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylic acid
CID 166693619
methyl (2R)-2-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10693985
methyl (2S)-2-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10812583
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
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
methyl (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 10925585
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
methyl (4R,5R)-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 11078066

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate (CID 102416801) is 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate is CCOC(=O)[C@@H]1CC[C@]2(O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
The InChIKey is FGHQFFHKPQAAEY-XFPUZKTBSA-N. The full InChI is InChI=1S/C21H33NO9/c1-8-26-17(24)13-9-10-21(22(13)18(25)31-19(3,4)5)16-15(29-20(6,7)30-16)14(28-21)11-27-12(2)23/h13-16H,8-11H2,1-7H3/t13-,14+,15+,16+,21+/m0/s1.
What are the key properties of 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 443.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 102416801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).