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

C19H32N4O2 — CID 97378644

IUPACethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C19H32N4O2/c1-5-25-18(24)19-7-6-8-22(11-16-9-20-21(4)10-16)12-17(19)13-23(14-19)15(2)3/h9-10,15,17H,5-8,11-14H2,1-4H3/t17-,19-/m0/s1
InChIKeyBOSWMNVQIOZMOC-HKUYNNGSSA-N
MW348.49 g/mol
LogP1.91
Rot. Bonds5

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

ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378644) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378644
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nameethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C19H32N4O2/c1-5-25-18(24)19-7-6-8-22(11-16-9-20-21(4)10-16)12-17(19)13-23(14-19)15(2)3/h9-10,15,17H,5-8,11-14H2,1-4H3/t17-,19-/m0/s1
InChIKeyBOSWMNVQIOZMOC-HKUYNNGSSA-N
XLogP1.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378644) is ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(C(C)C)C2.
What is the InChIKey of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is BOSWMNVQIOZMOC-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-5-25-18(24)19-7-6-8-22(11-16-9-20-21(4)10-16)12-17(19)13-23(14-19)15(2)3/h9-10,15,17H,5-8,11-14H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).