methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate

C18H24N2O3 — CID 92610582

IUPACmethyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate
SMILESCOC(=O)CN1CCCC[C@H]2CN(C(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C18H24N2O3/c1-23-17(21)13-19-10-6-5-9-15-11-20(12-16(15)19)18(22)14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyARSJBLVOAPCRIK-JKSUJKDBSA-N
MW316.40 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate

methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate (PubChem CID 92610582) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate
PubChem CID92610582
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate
SMILESCOC(=O)CN1CCCC[C@H]2CN(C(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C18H24N2O3/c1-23-17(21)13-19-10-6-5-9-15-11-20(12-16(15)19)18(22)14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyARSJBLVOAPCRIK-JKSUJKDBSA-N
XLogP1.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate with MolForge

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Related Compounds

methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
CID 95795704
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
methyl 2-[2-(benzylamino)piperidin-1-yl]acetate
CID 67707664
1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
CID 95795639
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
methyl 2-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]acetate
CID 123254260
(4-benzoylpiperazin-1-yl)-[(2S)-1-ethylpiperidin-2-yl]methanone
CID 59105173
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
methyl 4-benzoyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783658
[(4aR,8aR)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-4-ylmethanone
CID 56853951
[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
CID 95795699

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate?
The IUPAC name of methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate (CID 92610582) is methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate is COC(=O)CN1CCCC[C@H]2CN(C(=O)c3ccccc3)C[C@H]21.
What is the InChIKey of methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate?
The InChIKey is ARSJBLVOAPCRIK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-17(21)13-19-10-6-5-9-15-11-20(12-16(15)19)18(22)14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate?
methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate has a molecular weight of 316.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate is sourced from PubChem (CID 92610582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).