(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

C13H23NO — CID 135039748

IUPAC(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)(C)C1CCC(=O)N2CCC[C@H]2C1
InChIInChI=1S/C13H23NO/c1-13(2,3)10-6-7-12(15)14-8-4-5-11(14)9-10/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyXVGYMACAKAEDFP-DTIOYNMSSA-N
MW209.33 g/mol
LogP2.82
Rot. Bonds

About (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (PubChem CID 135039748) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
PubChem CID135039748
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)(C)C1CCC(=O)N2CCC[C@H]2C1
InChIInChI=1S/C13H23NO/c1-13(2,3)10-6-7-12(15)14-8-4-5-11(14)9-10/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyXVGYMACAKAEDFP-DTIOYNMSSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8aR)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11051727
2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11789283
1-cyclodecylpyrrolidin-2-one
CID 138507623
1-[(3S)-1-tert-butylpiperidin-3-yl]pyrrolidin-2-one
CID 166007971
azane;1-cyclohexylpyrrolidin-2-one
CID 172723863
(10aS)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 86313694
7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 78385872
1-[2-(aminomethyl)-5-tert-butylcyclohexyl]pyrrolidin-2-one
CID 43329379
8-tert-butyl-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
CID 167352151
8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 118636069
1-azabicyclo[5.5.0]dodecan-2-one
CID 11063030
(8R,9aS)-8-hydroxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 172908007

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (CID 135039748) is (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is CC(C)(C)C1CCC(=O)N2CCC[C@H]2C1.
What is the InChIKey of (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The InChIKey is XVGYMACAKAEDFP-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23NO/c1-13(2,3)10-6-7-12(15)14-8-4-5-11(14)9-10/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one has a molecular weight of 209.33 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 135039748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).