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

C19H31N3O2S — CID 97378670

IUPACethyl (3aR,8aR)-2-(2-methylpropyl)-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(CC(C)C)C2
InChIInChI=1S/C19H31N3O2S/c1-4-24-18(23)19-6-5-8-21(13-17-20-7-9-25-17)11-16(19)12-22(14-19)10-15(2)3/h7,9,15-16H,4-6,8,10-14H2,1-3H3/t16-,19-/m0/s1
InChIKeyGOLBUJSUGCQICC-LPHOPBHVSA-N
MW365.54 g/mol
LogP2.88
Rot. Bonds6

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

ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378670) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methylpropyl)-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 (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378670
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Nameethyl (3aR,8aR)-2-(2-methylpropyl)-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(CC(C)C)C2
InChIInChI=1S/C19H31N3O2S/c1-4-24-18(23)19-6-5-8-21(13-17-20-7-9-25-17)11-16(19)12-22(14-19)10-15(2)3/h7,9,15-16H,4-6,8,10-14H2,1-3H3/t16-,19-/m0/s1
InChIKeyGOLBUJSUGCQICC-LPHOPBHVSA-N
XLogP2.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,8aR)-2-(2-methylpropyl)-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 (3aR,8aR)-2-(2-methylpropyl)-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 (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378670) is ethyl (3aR,8aR)-2-(2-methylpropyl)-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 (3aR,8aR)-2-(2-methylpropyl)-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 (3aR,8aR)-2-(2-methylpropyl)-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(CC(C)C)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is GOLBUJSUGCQICC-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-4-24-18(23)19-6-5-8-21(13-17-20-7-9-25-17)11-16(19)12-22(14-19)10-15(2)3/h7,9,15-16H,4-6,8,10-14H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-(2-methylpropyl)-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 365.54 g/mol, XLogP of 2.88, 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-methylpropyl)-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 97378670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).