methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate

C13H16N2O3S — CID 164692786

IUPACmethyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@@H]3CNC(=O)[C@@H]3C2)s1
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)11-3-2-9(19-11)6-15-5-8-4-14-12(16)10(8)7-15/h2-3,8,10H,4-7H2,1H3,(H,14,16)/t8-,10+/m0/s1
InChIKeyMDMIEFMQAPZTNL-WCBMZHEXSA-N
MW280.35 g/mol
LogP0.71
Rot. Bonds3

About methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate

methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate (PubChem CID 164692786) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
PubChem CID164692786
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@@H]3CNC(=O)[C@@H]3C2)s1
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)11-3-2-9(19-11)6-15-5-8-4-14-12(16)10(8)7-15/h2-3,8,10H,4-7H2,1H3,(H,14,16)/t8-,10+/m0/s1
InChIKeyMDMIEFMQAPZTNL-WCBMZHEXSA-N
XLogP0.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate (CID 164692786) is methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CN2C[C@@H]3CNC(=O)[C@@H]3C2)s1.
What is the InChIKey of methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate?
The InChIKey is MDMIEFMQAPZTNL-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-13(17)11-3-2-9(19-11)6-15-5-8-4-14-12(16)10(8)7-15/h2-3,8,10H,4-7H2,1H3,(H,14,16)/t8-,10+/m0/s1.
What are the key properties of methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate?
methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 164692786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).