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

C14H18N2O5S — CID 171316877

IUPACformic acid;methyl 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.O=CO
InChIInChI=1S/C13H16N2O3S.CH2O2/c1-18-13(17)11-3-2-9(19-11)6-15-5-8-4-14-12(16)10(8)7-15;2-1-3/h2-3,8,10H,4-7H2,1H3,(H,14,16);1H,(H,2,3)/t8-,10+;/m0./s1
InChIKeyPEYQHVRGELNPNB-KXNXZCPBSA-N
MW326.37 g/mol
LogP0.41
Rot. Bonds3

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

formic acid;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 171316877) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is formic acid;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 Nameformic acid;methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
PubChem CID171316877
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Nameformic acid;methyl 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.O=CO
InChIInChI=1S/C13H16N2O3S.CH2O2/c1-18-13(17)11-3-2-9(19-11)6-15-5-8-4-14-12(16)10(8)7-15;2-1-3/h2-3,8,10H,4-7H2,1H3,(H,14,16);1H,(H,2,3)/t8-,10+;/m0./s1
InChIKeyPEYQHVRGELNPNB-KXNXZCPBSA-N
XLogP0.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;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 formic acid;methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate (CID 171316877) is formic acid;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 formic acid;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 formic acid;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.O=CO.
What is the InChIKey of formic acid;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 PEYQHVRGELNPNB-KXNXZCPBSA-N. The full InChI is InChI=1S/C13H16N2O3S.CH2O2/c1-18-13(17)11-3-2-9(19-11)6-15-5-8-4-14-12(16)10(8)7-15;2-1-3/h2-3,8,10H,4-7H2,1H3,(H,14,16);1H,(H,2,3)/t8-,10+;/m0./s1.
What are the key properties of formic acid;methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate?
formic acid;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 326.37 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 171316877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).