tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate

C17H24N4O4 — CID 59226412

IUPACtert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESC[C@@H]1CN(c2ccncc2N)C[C@@H]2C1OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O4/c1-10-8-20(12-5-6-19-7-11(12)18)9-13-14(10)24-15(22)21(13)16(23)25-17(2,3)4/h5-7,10,13-14H,8-9,18H2,1-4H3/t10-,13-,14?/m1/s1
InChIKeyQIKSVUPVGNHSFW-AITIGCMRSA-N
MW348.40 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate

tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 59226412) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
PubChem CID59226412
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nametert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESC[C@@H]1CN(c2ccncc2N)C[C@@H]2C1OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O4/c1-10-8-20(12-5-6-19-7-11(12)18)9-13-14(10)24-15(22)21(13)16(23)25-17(2,3)4/h5-7,10,13-14H,8-9,18H2,1-4H3/t10-,13-,14?/m1/s1
InChIKeyQIKSVUPVGNHSFW-AITIGCMRSA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (CID 59226412) is tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is C[C@@H]1CN(c2ccncc2N)C[C@@H]2C1OC(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is QIKSVUPVGNHSFW-AITIGCMRSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-10-8-20(12-5-6-19-7-11(12)18)9-13-14(10)24-15(22)21(13)16(23)25-17(2,3)4/h5-7,10,13-14H,8-9,18H2,1-4H3/t10-,13-,14?/m1/s1.
What are the key properties of tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 59226412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).