5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate

C14H24N2O4 — CID 131847344

IUPAC5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
SMILESCCOC(=O)[C@]12CNCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H24N2O4/c1-5-19-11(17)14-8-15-6-10(14)7-16(9-14)12(18)20-13(2,3)4/h10,15H,5-9H2,1-4H3/t10?,14-/m0/s1
InChIKeyLWIRXZLYPPQKOS-SBNLOKMTSA-N
MW284.36 g/mol
LogP1.01
Rot. Bonds2

About 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate

5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate (PubChem CID 131847344) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
PubChem CID131847344
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
SMILESCCOC(=O)[C@]12CNCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H24N2O4/c1-5-19-11(17)14-8-15-6-10(14)7-16(9-14)12(18)20-13(2,3)4/h10,15H,5-9H2,1-4H3/t10?,14-/m0/s1
InChIKeyLWIRXZLYPPQKOS-SBNLOKMTSA-N
XLogP1.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-tert-butyl 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 163536346
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872
tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658635
5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
CID 129319557
2-O-tert-butyl 5-O-ethyl 5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 146050348
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate (CID 131847344) is 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate is CCOC(=O)[C@]12CNCC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate?
The InChIKey is LWIRXZLYPPQKOS-SBNLOKMTSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-5-19-11(17)14-8-15-6-10(14)7-16(9-14)12(18)20-13(2,3)4/h10,15H,5-9H2,1-4H3/t10?,14-/m0/s1.
What are the key properties of 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate?
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate is sourced from PubChem (CID 131847344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).