diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate

C15H23NO5 — CID 86587089

IUPACdiethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2CCCC2CN1C(C)=O
InChIInChI=1S/C15H23NO5/c1-4-20-13(18)15(14(19)21-5-2)12-8-6-7-11(12)9-16(15)10(3)17/h11-12H,4-9H2,1-3H3
InChIKeyNXBCHPRPTRUHQG-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.13
Rot. Bonds4

About diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate

diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate (PubChem CID 86587089) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate
PubChem CID86587089
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namediethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2CCCC2CN1C(C)=O
InChIInChI=1S/C15H23NO5/c1-4-20-13(18)15(14(19)21-5-2)12-8-6-7-11(12)9-16(15)10(3)17/h11-12H,4-9H2,1-3H3
InChIKeyNXBCHPRPTRUHQG-UHFFFAOYSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-Acetyl-2,2-dicarboethoxy-4-n-propyl-4-pyrrolidine
CID 540609
Diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate
CID 14482016
2-Acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid
CID 22569239
2-tert-butyl 1-ethyl hexahydrocyclopenta[c]pyrrole-1,2(1H)-dicarboxylate
CID 66705287
(S)-Hexahydro-cyclopenta[c]pyrrole-1,2-dicarboxylic acid 2-tert-butyl ester 1-ethyl ester
CID 68698143
(1S,3aR,6aS)-Hexahydro-cyclopenta[c]pyrrole-1,2(1H)-dicarboxylic Acid 2-(tert-Butyl) Ester 1-Methyl Ester
CID 68995135
2-O-tert-butyl 3-O-ethyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 70834749
ethyl (3S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 89163900
(1S,3AR,6aS)-2-tert-butyl 1-methyl hexahydrocyclopenta[c]pyrrole-1,2(1H)-dicarboxylate
CID 89671880
diethyl (4S)-1-acetyl-4-butylpyrrolidine-2,2-dicarboxylate
CID 89748291
(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid
CID 90082808
3-O-butyl 2-O-tert-butyl (3S,3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 90087344

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate?
The IUPAC name of diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate (CID 86587089) is diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C2CCCC2CN1C(C)=O.
What is the InChIKey of diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate?
The InChIKey is NXBCHPRPTRUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-4-20-13(18)15(14(19)21-5-2)12-8-6-7-11(12)9-16(15)10(3)17/h11-12H,4-9H2,1-3H3.
What are the key properties of diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate?
diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylate is sourced from PubChem (CID 86587089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).