ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate

C22H37NO8 — CID 142059015

IUPACditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)OC[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C1COC(C)(C)O1
InChIInChI=1S/C22H37NO8/c1-13(24)27-11-14-10-15(18(25)30-20(2,3)4)23(19(26)31-21(5,6)7)17(14)16-12-28-22(8,9)29-16/h14-17H,10-12H2,1-9H3/t14-,15+,16?,17+/m0/s1
InChIKeyCSQBLOWJCLYTKE-RUENRELNSA-N
MW443.54 g/mol
LogP3.04
Rot. Bonds4

About ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 142059015) has the molecular formula C22H37NO8 and a molecular weight of 443.54 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID142059015
Molecular FormulaC22H37NO8
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Nameditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)OC[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C1COC(C)(C)O1
InChIInChI=1S/C22H37NO8/c1-13(24)27-11-14-10-15(18(25)30-20(2,3)4)23(19(26)31-21(5,6)7)17(14)16-12-28-22(8,9)29-16/h14-17H,10-12H2,1-9H3/t14-,15+,16?,17+/m0/s1
InChIKeyCSQBLOWJCLYTKE-RUENRELNSA-N
XLogP3.04
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
CID 69870827
12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate
CID 137487160
ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate
CID 142058987
ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 142059000
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
CID 142059142
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 145863062
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrrolidine-1,2-dicarboxylate
CID 172394624
1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate
CID 72736988
ditert-butyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 72736989
ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate
CID 72736990
1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
CID 102416796
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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate (CID 142059015) is ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate is CC(=O)OC[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C1COC(C)(C)O1.
What is the InChIKey of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is CSQBLOWJCLYTKE-RUENRELNSA-N. The full InChI is InChI=1S/C22H37NO8/c1-13(24)27-11-14-10-15(18(25)30-20(2,3)4)23(19(26)31-21(5,6)7)17(14)16-12-28-22(8,9)29-16/h14-17H,10-12H2,1-9H3/t14-,15+,16?,17+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142059015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).