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

C15H21NO — CID 118297767

IUPAC(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1(CCc2ccccc2)C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H21NO/c17-15(7-6-12-4-2-1-3-5-12)8-13-10-16-11-14(13)9-15/h1-5,13-14,16-17H,6-11H2/t13-,14+,15?
InChIKeyBKNNKIJTYORHCP-YIONKMFJSA-N
MW231.34 g/mol
LogP1.98
Rot. Bonds3

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

(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 118297767) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID118297767
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1(CCc2ccccc2)C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H21NO/c17-15(7-6-12-4-2-1-3-5-12)8-13-10-16-11-14(13)9-15/h1-5,13-14,16-17H,6-11H2/t13-,14+,15?
InChIKeyBKNNKIJTYORHCP-YIONKMFJSA-N
XLogP1.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6S,6aS)-6-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[b]pyrrol-6-ol
CID 14530215
2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol
CID 11095706
3-[[4-(Trifluoromethyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ol
CID 140683902
(4S)-4-[3-(trifluoromethyl)phenyl]-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 141853718
5-Benzyl-2-[2-(4-fluorophenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 144818896
5-(2-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 115032617
5-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 115032619
5-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 115032621
Cyclopenta[b]pyrrol-6-ol, octahydro-5-benzyl-
CID 563076
(3aR,6R,6aS)-6-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[b]pyrrol-6-ol
CID 14530216
(3aS,4S,6aR)-2-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 15818088
(3aR,5R,6aS)-3a-phenyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 56952061

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 118297767) is (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is OC1(CCc2ccccc2)C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is BKNNKIJTYORHCP-YIONKMFJSA-N. The full InChI is InChI=1S/C15H21NO/c17-15(7-6-12-4-2-1-3-5-12)8-13-10-16-11-14(13)9-15/h1-5,13-14,16-17H,6-11H2/t13-,14+,15?.
What are the key properties of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 231.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 118297767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).