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

C14H23NO6 — CID 177415652

IUPACmethyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCC1(CC)O[C@H]2[C@H](CN(C(=O)OC)[C@@H]2COC(C)=O)O1
InChIInChI=1S/C14H23NO6/c1-5-14(6-2)20-11-7-15(13(17)18-4)10(12(11)21-14)8-19-9(3)16/h10-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyQKBBPLPQIXWOJX-GRYCIOLGSA-N
MW301.34 g/mol
LogP1.30
Rot. Bonds4

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

methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 177415652) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID177415652
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namemethyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCC1(CC)O[C@H]2[C@H](CN(C(=O)OC)[C@@H]2COC(C)=O)O1
InChIInChI=1S/C14H23NO6/c1-5-14(6-2)20-11-7-15(13(17)18-4)10(12(11)21-14)8-19-9(3)16/h10-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyQKBBPLPQIXWOJX-GRYCIOLGSA-N
XLogP1.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-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
tert-butyl (3R,3aR,6S,6aS)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807328
tert-butyl (3R,3aR,6S)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68345089
(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 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 72567282
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
O5-tert-butyl O4-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 11301068
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
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053375

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 177415652) is methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-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)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCC1(CC)O[C@H]2[C@H](CN(C(=O)OC)[C@@H]2COC(C)=O)O1.
What is the InChIKey of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QKBBPLPQIXWOJX-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-14(6-2)20-11-7-15(13(17)18-4)10(12(11)21-14)8-19-9(3)16/h10-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.30, 4 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)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 177415652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).