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

C15H26N2O5S — CID 97378764

IUPACethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(S(=O)(=O)CC)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C15H26N2O5S/c1-4-22-14(19)15-7-6-8-17(23(20,21)5-2)10-13(15)9-16(11-15)12(3)18/h13H,4-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyKVFVXAUBGRPDHF-HIFRSBDPSA-N
MW346.45 g/mol
LogP0.46
Rot. Bonds4

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

ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378764) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378764
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Nameethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(S(=O)(=O)CC)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C15H26N2O5S/c1-4-22-14(19)15-7-6-8-17(23(20,21)5-2)10-13(15)9-16(11-15)12(3)18/h13H,4-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyKVFVXAUBGRPDHF-HIFRSBDPSA-N
XLogP0.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124805747
ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97403947
ethyl (3aS,8aR)-2-acetyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378747
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
ethyl (3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155845369
ethyl (3aS,8aS)-5-(dimethylcarbamoyl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 125220332
ethyl (3aS,8aR)-5-[(4-fluorophenyl)methyl]-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378737
ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378709
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
ethyl (3aS,8aS)-5-(furan-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826156
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
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378764) is ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-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-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(S(=O)(=O)CC)C[C@H]1CN(C(C)=O)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is KVFVXAUBGRPDHF-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-4-22-14(19)15-7-6-8-17(23(20,21)5-2)10-13(15)9-16(11-15)12(3)18/h13H,4-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).