[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone

C16H25N3O2 — CID 110126452

IUPAC[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3cc(C(C)(C)C)[nH]n3)C[C@@H]2C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14-7-13(17-18-14)15(20)19-8-10-5-12(21-4)6-11(10)9-19/h7,10-12H,5-6,8-9H2,1-4H3,(H,17,18)/t10-,11+,12?
InChIKeyMFBOUMSFJDVIPK-FOSCPWQOSA-N
MW291.39 g/mol
LogP2.20
Rot. Bonds2

About [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone

[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone (PubChem CID 110126452) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
PubChem CID110126452
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3cc(C(C)(C)C)[nH]n3)C[C@@H]2C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14-7-13(17-18-14)15(20)19-8-10-5-12(21-4)6-11(10)9-19/h7,10-12H,5-6,8-9H2,1-4H3,(H,17,18)/t10-,11+,12?
InChIKeyMFBOUMSFJDVIPK-FOSCPWQOSA-N
XLogP2.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone (CID 110126452) is [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone is COC1C[C@@H]2CN(C(=O)c3cc(C(C)(C)C)[nH]n3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The InChIKey is MFBOUMSFJDVIPK-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)14-7-13(17-18-14)15(20)19-8-10-5-12(21-4)6-11(10)9-19/h7,10-12H,5-6,8-9H2,1-4H3,(H,17,18)/t10-,11+,12?.
What are the key properties of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 110126452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).