1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone

C12H19NO4 — CID 142268413

IUPAC1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone
SMILESCCC1(C)O[C@H]2[C@H](CN(C(C)=O)[C@@H]2C(C)=O)O1
InChIInChI=1S/C12H19NO4/c1-5-12(4)16-9-6-13(8(3)15)10(7(2)14)11(9)17-12/h9-11H,5-6H2,1-4H3/t9-,10+,11-,12?/m0/s1
InChIKeyWJNCYALNAMVPKC-PSIUFMSWSA-N
MW241.29 g/mol
LogP0.72
Rot. Bonds2

About 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone

1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone (PubChem CID 142268413) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone
PubChem CID142268413
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone
SMILESCCC1(C)O[C@H]2[C@H](CN(C(C)=O)[C@@H]2C(C)=O)O1
InChIInChI=1S/C12H19NO4/c1-5-12(4)16-9-6-13(8(3)15)10(7(2)14)11(9)17-12/h9-11H,5-6H2,1-4H3/t9-,10+,11-,12?/m0/s1
InChIKeyWJNCYALNAMVPKC-PSIUFMSWSA-N
XLogP0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone with MolForge

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Related Compounds

1,1-Dimethylethyl (3aS,4S,6aR)-4-formyltetrahydro-2,2-dimethyl-5H-1,3-dioxolo(4,5-c)pyrrole-5-carboxylate
CID 15019747
tert-butyl (4S)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969812
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
tert-butyl (3aR,4R,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 12156265
tert-butyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 12156428
(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarbaldehyde
CID 59303273
N,N,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 67340866
5-tert-Butyl 4-methyl tetrahydro-2,2-dimethyl-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 67454151
1-[(8S)-7-acetyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]ethanone
CID 67561539
tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate
CID 71021095
1-(7-Acetyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)ethanone
CID 77314024
tert-butyl (3aS,4R,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102428822

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone (CID 142268413) is 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone is CCC1(C)O[C@H]2[C@H](CN(C(C)=O)[C@@H]2C(C)=O)O1.
What is the InChIKey of 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
The InChIKey is WJNCYALNAMVPKC-PSIUFMSWSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-12(4)16-9-6-13(8(3)15)10(7(2)14)11(9)17-12/h9-11H,5-6H2,1-4H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone has a molecular weight of 241.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-5-acetyl-2-ethyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone is sourced from PubChem (CID 142268413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).