[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone

C18H21N3O2 — CID 110134856

IUPAC[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cn1
InChIInChI=1S/C18H21N3O2/c1-20-10-15(9-19-20)18(22)21-11-13-7-17(8-14(13)12-21)23-16-5-3-2-4-6-16/h2-6,9-10,13-14,17H,7-8,11-12H2,1H3/t13-,14+,17?
InChIKeyTUFLQUYBVOREOW-VMZNBEPHSA-N
MW311.38 g/mol
LogP2.35
Rot. Bonds3

About [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone

[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110134856) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID110134856
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cn1
InChIInChI=1S/C18H21N3O2/c1-20-10-15(9-19-20)18(22)21-11-13-7-17(8-14(13)12-21)23-16-5-3-2-4-6-16/h2-6,9-10,13-14,17H,7-8,11-12H2,1H3/t13-,14+,17?
InChIKeyTUFLQUYBVOREOW-VMZNBEPHSA-N
XLogP2.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 110134856) is [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cn1.
What is the InChIKey of [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is TUFLQUYBVOREOW-VMZNBEPHSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-10-15(9-19-20)18(22)21-11-13-7-17(8-14(13)12-21)23-16-5-3-2-4-6-16/h2-6,9-10,13-14,17H,7-8,11-12H2,1H3/t13-,14+,17?.
What are the key properties of [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 311.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110134856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).