4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol

C20H31NO2 — CID 70781090

IUPAC4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1ccc(CN2C[C@H]3CCC[C@@]3(CO)C2)cc1
InChIInChI=1S/C20H31NO2/c1-19(2,23)11-9-16-5-7-17(8-6-16)12-21-13-18-4-3-10-20(18,14-21)15-22/h5-8,18,22-23H,3-4,9-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyGCXDROOSVYEYOM-QUCCMNQESA-N
MW317.47 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol

4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol (PubChem CID 70781090) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol
PubChem CID70781090
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1ccc(CN2C[C@H]3CCC[C@@]3(CO)C2)cc1
InChIInChI=1S/C20H31NO2/c1-19(2,23)11-9-16-5-7-17(8-6-16)12-21-13-18-4-3-10-20(18,14-21)15-22/h5-8,18,22-23H,3-4,9-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyGCXDROOSVYEYOM-QUCCMNQESA-N
XLogP2.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol (CID 70781090) is 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol is CC(C)(O)CCc1ccc(CN2C[C@H]3CCC[C@@]3(CO)C2)cc1.
What is the InChIKey of 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
The InChIKey is GCXDROOSVYEYOM-QUCCMNQESA-N. The full InChI is InChI=1S/C20H31NO2/c1-19(2,23)11-9-16-5-7-17(8-6-16)12-21-13-18-4-3-10-20(18,14-21)15-22/h5-8,18,22-23H,3-4,9-15H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol has a molecular weight of 317.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 70781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).