methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate

C16H17F2N3O4 — CID 155954918

IUPACmethyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(NC(=O)N2CC[C@@H]3CC(=O)N[C@@H]3C2)c1F
InChIInChI=1S/C16H17F2N3O4/c1-25-15(23)13-9(17)2-3-10(14(13)18)20-16(24)21-5-4-8-6-12(22)19-11(8)7-21/h2-3,8,11H,4-7H2,1H3,(H,19,22)(H,20,24)/t8-,11-/m1/s1
InChIKeyIQNHMMFYOZEBIG-LDYMZIIASA-N
MW353.33 g/mol
LogP1.49
Rot. Bonds2

About methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate

methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate (PubChem CID 155954918) has the molecular formula C16H17F2N3O4 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate
PubChem CID155954918
Molecular FormulaC16H17F2N3O4
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Namemethyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(NC(=O)N2CC[C@@H]3CC(=O)N[C@@H]3C2)c1F
InChIInChI=1S/C16H17F2N3O4/c1-25-15(23)13-9(17)2-3-10(14(13)18)20-16(24)21-5-4-8-6-12(22)19-11(8)7-21/h2-3,8,11H,4-7H2,1H3,(H,19,22)(H,20,24)/t8-,11-/m1/s1
InChIKeyIQNHMMFYOZEBIG-LDYMZIIASA-N
XLogP1.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate?
The IUPAC name of methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate (CID 155954918) is methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate?
The canonical SMILES for methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate is COC(=O)c1c(F)ccc(NC(=O)N2CC[C@@H]3CC(=O)N[C@@H]3C2)c1F.
What is the InChIKey of methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate?
The InChIKey is IQNHMMFYOZEBIG-LDYMZIIASA-N. The full InChI is InChI=1S/C16H17F2N3O4/c1-25-15(23)13-9(17)2-3-10(14(13)18)20-16(24)21-5-4-8-6-12(22)19-11(8)7-21/h2-3,8,11H,4-7H2,1H3,(H,19,22)(H,20,24)/t8-,11-/m1/s1.
What are the key properties of methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate?
methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate has a molecular weight of 353.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carbonyl]amino]-2,6-difluorobenzoate is sourced from PubChem (CID 155954918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).