ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C13H21NO6 — CID 174234421

IUPACethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1COC(C)=O
InChIInChI=1S/C13H21NO6/c1-5-17-12(16)14-6-10-11(20-13(3,4)19-10)9(14)7-18-8(2)15/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyIAAGRKQZNOCJRY-MXWKQRLJSA-N
MW287.31 g/mol
LogP0.91
Rot. Bonds3

About ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 174234421) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID174234421
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nameethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1COC(C)=O
InChIInChI=1S/C13H21NO6/c1-5-17-12(16)14-6-10-11(20-13(3,4)19-10)9(14)7-18-8(2)15/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyIAAGRKQZNOCJRY-MXWKQRLJSA-N
XLogP0.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 174234421) is ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1COC(C)=O.
What is the InChIKey of ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is IAAGRKQZNOCJRY-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-17-12(16)14-6-10-11(20-13(3,4)19-10)9(14)7-18-8(2)15/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m1/s1.
What are the key properties of ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 174234421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).