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

C20H28N2O3 — CID 95795704

IUPACmethyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
SMILESCOC(=O)CCN1CCCC[C@H]2CN(C(=O)Cc3ccccc3)C[C@H]21
InChIInChI=1S/C20H28N2O3/c1-25-20(24)10-12-21-11-6-5-9-17-14-22(15-18(17)21)19(23)13-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18+/m0/s1
InChIKeyNEVVWQIQABSRMO-ZWKOTPCHSA-N
MW344.45 g/mol
LogP2.11
Rot. Bonds5

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

methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate (PubChem CID 95795704) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
PubChem CID95795704
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namemethyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
SMILESCOC(=O)CCN1CCCC[C@H]2CN(C(=O)Cc3ccccc3)C[C@H]21
InChIInChI=1S/C20H28N2O3/c1-25-20(24)10-12-21-11-6-5-9-17-14-22(15-18(17)21)19(23)13-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18+/m0/s1
InChIKeyNEVVWQIQABSRMO-ZWKOTPCHSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate
CID 92610582
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
CID 92595905
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
methyl 2-[1-(3-phenylpropyl)piperidin-2-yl]acetate
CID 61034555
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate?
The IUPAC name of 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) is methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate is COC(=O)CCN1CCCC[C@H]2CN(C(=O)Cc3ccccc3)C[C@H]21.
What is the InChIKey of methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate?
The InChIKey is NEVVWQIQABSRMO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-25-20(24)10-12-21-11-6-5-9-17-14-22(15-18(17)21)19(23)13-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate?
methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate has a molecular weight of 344.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate is sourced from PubChem (CID 95795704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).