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

C20H29N3O3 — CID 97378659

IUPACethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3ccccn3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C20H29N3O3/c1-4-26-19(25)20-9-7-11-22(18(24)17-8-5-6-10-21-17)12-16(20)13-23(14-20)15(2)3/h5-6,8,10,15-16H,4,7,9,11-14H2,1-3H3/t16-,20-/m0/s1
InChIKeySHNDKQNMGCGINN-JXFKEZNVSA-N
MW359.47 g/mol
LogP2.21
Rot. Bonds4

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

ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378659) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378659
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3ccccn3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C20H29N3O3/c1-4-26-19(25)20-9-7-11-22(18(24)17-8-5-6-10-21-17)12-16(20)13-23(14-20)15(2)3/h5-6,8,10,15-16H,4,7,9,11-14H2,1-3H3/t16-,20-/m0/s1
InChIKeySHNDKQNMGCGINN-JXFKEZNVSA-N
XLogP2.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124822328
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,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 (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 132523842
ethyl (3aS,8aR)-2-propan-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 127021523
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
2-azaspiro[5.5]undecan-2-yl(pyridin-2-yl)methanone
CID 127305942
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378785
ethyl (3aR,8aS)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124815080

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378659) is ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-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-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(C(=O)c3ccccn3)C[C@H]1CN(C(C)C)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is SHNDKQNMGCGINN-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-4-26-19(25)20-9-7-11-22(18(24)17-8-5-6-10-21-17)12-16(20)13-23(14-20)15(2)3/h5-6,8,10,15-16H,4,7,9,11-14H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.21, 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-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).