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

C10H15NO6 — CID 177415519

IUPACmethyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1C[C@@H]2OCO[C@@H]2[C@H]1COC(C)=O
InChIInChI=1S/C10H15NO6/c1-6(12)15-4-7-9-8(16-5-17-9)3-11(7)10(13)14-2/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyPXPYEQNFVITWRS-HRDYMLBCSA-N
MW245.23 g/mol
LogP-0.26
Rot. Bonds2

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

methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 177415519) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID177415519
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namemethyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1C[C@@H]2OCO[C@@H]2[C@H]1COC(C)=O
InChIInChI=1S/C10H15NO6/c1-6(12)15-4-7-9-8(16-5-17-9)3-11(7)10(13)14-2/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyPXPYEQNFVITWRS-HRDYMLBCSA-N
XLogP-0.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(3aS,4R,6aR)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 11022063
(1R,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
CID 11557477
tert-butyl (3aS,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819200
(1R,2S,6R,11R)-4,4,11-trimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
CID 177698843
tert-butyl (3aR,6R,6aR)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819198
5H-1,3-Dioxolo[4,5-c]pyrrole-5-carboxylic acid,tetrahydro-4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester,[3aS-(3aa,4b,6aa)]-
CID 15596327
tert-butyl (3aS,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 15596328
(3aR,4R,6aS)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 57068393
tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58166152
Tert-butyl 4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 67065370
3-(Hydroxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440509
3-Hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440511

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 177415519) is methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC(=O)N1C[C@@H]2OCO[C@@H]2[C@H]1COC(C)=O.
What is the InChIKey of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is PXPYEQNFVITWRS-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H15NO6/c1-6(12)15-4-7-9-8(16-5-17-9)3-11(7)10(13)14-2/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 245.23 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 177415519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).