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

C18H29N3O2S — CID 97378645

IUPACethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C18H29N3O2S/c1-4-23-17(22)18-6-5-8-20(12-16-19-7-9-24-16)10-15(18)11-21(13-18)14(2)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/t15-,18-/m0/s1
InChIKeyOOSRIPWJUVGSDU-YJBOKZPZSA-N
MW351.52 g/mol
LogP2.63
Rot. Bonds5

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

ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378645) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378645
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Nameethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C18H29N3O2S/c1-4-23-17(22)18-6-5-8-20(12-16-19-7-9-24-16)10-15(18)11-21(13-18)14(2)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/t15-,18-/m0/s1
InChIKeyOOSRIPWJUVGSDU-YJBOKZPZSA-N
XLogP2.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-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 (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378645) is ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(C(C)C)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is OOSRIPWJUVGSDU-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-4-23-17(22)18-6-5-8-20(12-16-19-7-9-24-16)10-15(18)11-21(13-18)14(2)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 351.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).