ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C21H37N3O4 — CID 97378696

IUPACethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)C3CCOCC3)C[C@H]1CN(CCN(C)C)C2
InChIInChI=1S/C21H37N3O4/c1-4-28-20(26)21-8-5-9-24(19(25)17-6-12-27-13-7-17)15-18(21)14-23(16-21)11-10-22(2)3/h17-18H,4-16H2,1-3H3/t18-,21+/m1/s1
InChIKeyAPQKSTSHOIHHEV-NQIIRXRSSA-N
MW395.54 g/mol
LogP1.08
Rot. Bonds6

About ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378696) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378696
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)C3CCOCC3)C[C@H]1CN(CCN(C)C)C2
InChIInChI=1S/C21H37N3O4/c1-4-28-20(26)21-8-5-9-24(19(25)17-6-12-27-13-7-17)15-18(21)14-23(16-21)11-10-22(2)3/h17-18H,4-16H2,1-3H3/t18-,21+/m1/s1
InChIKeyAPQKSTSHOIHHEV-NQIIRXRSSA-N
XLogP1.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378696) is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(C(=O)C3CCOCC3)C[C@H]1CN(CCN(C)C)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is APQKSTSHOIHHEV-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-4-28-20(26)21-8-5-9-24(19(25)17-6-12-27-13-7-17)15-18(21)14-23(16-21)11-10-22(2)3/h17-18H,4-16H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).