(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C16H23NO2 — CID 144818667

IUPAC(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCC(C(O)c1ccccc1)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C16H23NO2/c1-11(16(19)12-5-3-2-4-6-12)17-9-13-7-15(18)8-14(13)10-17/h2-6,11,13-16,18-19H,7-10H2,1H3/t11?,13-,14+,15?,16?
InChIKeyRMTOTHKWFORRAY-UMDMBRCWSA-N
MW261.37 g/mol
LogP1.81
Rot. Bonds3

About (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 144818667) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID144818667
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCC(C(O)c1ccccc1)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C16H23NO2/c1-11(16(19)12-5-3-2-4-6-12)17-9-13-7-15(18)8-14(13)10-17/h2-6,11,13-16,18-19H,7-10H2,1H3/t11?,13-,14+,15?,16?
InChIKeyRMTOTHKWFORRAY-UMDMBRCWSA-N
XLogP1.81
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 144818667) is (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is CC(C(O)c1ccccc1)N1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is RMTOTHKWFORRAY-UMDMBRCWSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(16(19)12-5-3-2-4-6-12)17-9-13-7-15(18)8-14(13)10-17/h2-6,11,13-16,18-19H,7-10H2,1H3/t11?,13-,14+,15?,16?.
What are the key properties of (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 261.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(1-hydroxy-1-phenylpropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 144818667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).