(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C18H26N2O5 — CID 124826646

IUPAC(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCCOCC(=O)N1CCC[C@@]2(C(=O)O)CN(Cc3ccco3)C[C@H]2C1
InChIInChI=1S/C18H26N2O5/c1-2-24-12-16(21)20-7-4-6-18(17(22)23)13-19(9-14(18)10-20)11-15-5-3-8-25-15/h3,5,8,14H,2,4,6-7,9-13H2,1H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyRARMZPNVABVMLA-KBXCAEBGSA-N
MW350.42 g/mol
LogP1.44
Rot. Bonds6

About (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 124826646) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID124826646
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCCOCC(=O)N1CCC[C@@]2(C(=O)O)CN(Cc3ccco3)C[C@H]2C1
InChIInChI=1S/C18H26N2O5/c1-2-24-12-16(21)20-7-4-6-18(17(22)23)13-19(9-14(18)10-20)11-15-5-3-8-25-15/h3,5,8,14H,2,4,6-7,9-13H2,1H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyRARMZPNVABVMLA-KBXCAEBGSA-N
XLogP1.44
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Related Compounds

2-[[(3aR,6aR)-5-(furan-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421025
(3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825947
(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386729
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021611
3-amino-1-(furan-2-ylmethyl)piperidine-3-carboxylic acid
CID 117011822
(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119074565
1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
CID 134071620
3-amino-1-(furan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107321382
(3aS,8aS)-5-(5-methylpyrimidin-2-yl)-2-(1,3-oxazol-5-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124912984
ethyl (3aR,8aS)-2-acetyl-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124824116
[2-(furan-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651911

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 124826646) is (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is CCOCC(=O)N1CCC[C@@]2(C(=O)O)CN(Cc3ccco3)C[C@H]2C1.
What is the InChIKey of (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is RARMZPNVABVMLA-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-2-24-12-16(21)20-7-4-6-18(17(22)23)13-19(9-14(18)10-20)11-15-5-3-8-25-15/h3,5,8,14H,2,4,6-7,9-13H2,1H3,(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 124826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).