formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate

C19H25N3O8 — CID 171338990

IUPACformic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]12COC[C@@H]1CN(C(=O)CCn1ccccc1=O)C2.O=CO
InChIInChI=1S/C18H23N3O6.CH2O2/c1-26-16(24)8-19-17(25)18-11-21(9-13(18)10-27-12-18)15(23)5-7-20-6-3-2-4-14(20)22;2-1-3/h2-4,6,13H,5,7-12H2,1H3,(H,19,25);1H,(H,2,3)/t13-,18-;/m0./s1
InChIKeyBMWCVRTZWLRHRZ-ZYJMRSDMSA-N
MW423.42 g/mol
LogP-1.30
Rot. Bonds6

About formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate

formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate (PubChem CID 171338990) has the molecular formula C19H25N3O8 and a molecular weight of 423.42 g/mol. Its IUPAC name is formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
PubChem CID171338990
Molecular FormulaC19H25N3O8
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Nameformic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]12COC[C@@H]1CN(C(=O)CCn1ccccc1=O)C2.O=CO
InChIInChI=1S/C18H23N3O6.CH2O2/c1-26-16(24)8-19-17(25)18-11-21(9-13(18)10-27-12-18)15(23)5-7-20-6-3-2-4-14(20)22;2-1-3/h2-4,6,13H,5,7-12H2,1H3,(H,19,25);1H,(H,2,3)/t13-,18-;/m0./s1
InChIKeyBMWCVRTZWLRHRZ-ZYJMRSDMSA-N
XLogP-1.30
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
The IUPAC name of formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate (CID 171338990) is formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate.
What is the SMILES notation for formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
The canonical SMILES for formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@]12COC[C@@H]1CN(C(=O)CCn1ccccc1=O)C2.O=CO.
What is the InChIKey of formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
The InChIKey is BMWCVRTZWLRHRZ-ZYJMRSDMSA-N. The full InChI is InChI=1S/C18H23N3O6.CH2O2/c1-26-16(24)8-19-17(25)18-11-21(9-13(18)10-27-12-18)15(23)5-7-20-6-3-2-4-14(20)22;2-1-3/h2-4,6,13H,5,7-12H2,1H3,(H,19,25);1H,(H,2,3)/t13-,18-;/m0./s1.
What are the key properties of formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate?
formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate has a molecular weight of 423.42 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[[(3aS,6aS)-5-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate is sourced from PubChem (CID 171338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).