(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one

C16H27FN2O — CID 58493351

IUPAC(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C16H27FN2O/c1-15(2,3)11-9-19-8-10(17)7-12(19)14(20)18-13(11)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,20)/t10-,12-/m0/s1
InChIKeyKTSLGRIUVFZZNP-JQWIXIFHSA-N
MW282.40 g/mol
LogP2.87
Rot. Bonds

About (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one

(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 58493351) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID58493351
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@@H]2C[C@H](F)CN2C1
InChIInChI=1S/C16H27FN2O/c1-15(2,3)11-9-19-8-10(17)7-12(19)14(20)18-13(11)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,20)/t10-,12-/m0/s1
InChIKeyKTSLGRIUVFZZNP-JQWIXIFHSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 58493351) is (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is CC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@@H]2C[C@H](F)CN2C1.
What is the InChIKey of (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is KTSLGRIUVFZZNP-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-15(2,3)11-9-19-8-10(17)7-12(19)14(20)18-13(11)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,20)/t10-,12-/m0/s1.
What are the key properties of (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
(8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 282.40 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-3,4-ditert-butyl-8-fluoro-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 58493351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).