tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

C20H27N3O4 — CID 166504039

IUPACtert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCn1c(=O)oc2cc(N3CCC[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]43)ccc21
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(25)22-11-13-6-5-9-23(16(13)12-22)14-7-8-15-17(10-14)26-18(24)21(15)4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyHYQSENMLDOYFAA-XJKSGUPXSA-N
MW373.45 g/mol
LogP2.97
Rot. Bonds1

About tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 166504039) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID166504039
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCn1c(=O)oc2cc(N3CCC[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]43)ccc21
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(25)22-11-13-6-5-9-23(16(13)12-22)14-7-8-15-17(10-14)26-18(24)21(15)4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyHYQSENMLDOYFAA-XJKSGUPXSA-N
XLogP2.97
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 166504039) is tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is Cn1c(=O)oc2cc(N3CCC[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]43)ccc21.
What is the InChIKey of tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is HYQSENMLDOYFAA-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)27-19(25)22-11-13-6-5-9-23(16(13)12-22)14-7-8-15-17(10-14)26-18(24)21(15)4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 166504039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).