methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C15H23N3O2 — CID 99853896

IUPACmethyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCCn1nccc1CN1C[C@H]2CCC[C@@]2(C(=O)OC)C1
InChIInChI=1S/C15H23N3O2/c1-3-18-13(6-8-16-18)10-17-9-12-5-4-7-15(12,11-17)14(19)20-2/h6,8,12H,3-5,7,9-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyFQDGPIADCAUKGN-IUODEOHRSA-N
MW277.37 g/mol
LogP1.68
Rot. Bonds4

About methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 99853896) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID99853896
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCCn1nccc1CN1C[C@H]2CCC[C@@]2(C(=O)OC)C1
InChIInChI=1S/C15H23N3O2/c1-3-18-13(6-8-16-18)10-17-9-12-5-4-7-15(12,11-17)14(19)20-2/h6,8,12H,3-5,7,9-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyFQDGPIADCAUKGN-IUODEOHRSA-N
XLogP1.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 99853896) is methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is CCn1nccc1CN1C[C@H]2CCC[C@@]2(C(=O)OC)C1.
What is the InChIKey of methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is FQDGPIADCAUKGN-IUODEOHRSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-18-13(6-8-16-18)10-17-9-12-5-4-7-15(12,11-17)14(19)20-2/h6,8,12H,3-5,7,9-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-2-[(2-ethylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 99853896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).