formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate

C17H21N3O7 — CID 155972751

IUPACformic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)c1.O=CO
InChIInChI=1S/C16H19N3O5.CH2O2/c1-18-13-7-19(6-12(14(18)20)8-24-9-13)15(21)10-3-11(5-17-4-10)16(22)23-2;2-1-3/h3-5,12-13H,6-9H2,1-2H3;1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyXTESIFJMXXCAHG-KZCZEQIWSA-N
MW379.37 g/mol
LogP-0.50
Rot. Bonds2

About formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate

formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate (PubChem CID 155972751) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
PubChem CID155972751
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Nameformic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)c1.O=CO
InChIInChI=1S/C16H19N3O5.CH2O2/c1-18-13-7-19(6-12(14(18)20)8-24-9-13)15(21)10-3-11(5-17-4-10)16(22)23-2;2-1-3/h3-5,12-13H,6-9H2,1-2H3;1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyXTESIFJMXXCAHG-KZCZEQIWSA-N
XLogP-0.50
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate?
The IUPAC name of formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate (CID 155972751) is formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate is COC(=O)c1cncc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3=O)c1.O=CO.
What is the InChIKey of formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate?
The InChIKey is XTESIFJMXXCAHG-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H19N3O5.CH2O2/c1-18-13-7-19(6-12(14(18)20)8-24-9-13)15(21)10-3-11(5-17-4-10)16(22)23-2;2-1-3/h3-5,12-13H,6-9H2,1-2H3;1H,(H,2,3)/t12-,13+;/m1./s1.
What are the key properties of formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate?
formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 155972751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).