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

C15H21NO3 — CID 144818647

IUPAC(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(O)C[C@H]3C2)cc1
InChIInChI=1S/C15H21NO3/c17-13-3-1-10(2-4-13)15(19)9-16-7-11-5-14(18)6-12(11)8-16/h1-4,11-12,14-15,17-19H,5-9H2/t11-,12+,14?,15?
InChIKeyPFJDNSSVGJSCJJ-AVJIGQEQSA-N
MW263.34 g/mol
LogP1.13
Rot. Bonds3

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

(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 144818647) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID144818647
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(O)C[C@H]3C2)cc1
InChIInChI=1S/C15H21NO3/c17-13-3-1-10(2-4-13)15(19)9-16-7-11-5-14(18)6-12(11)8-16/h1-4,11-12,14-15,17-19H,5-9H2/t11-,12+,14?,15?
InChIKeyPFJDNSSVGJSCJJ-AVJIGQEQSA-N
XLogP1.13
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;phenol
CID 145052357
4-[2-[5-[(2,4-difluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 139667182
4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 118981739
4-(1-hydroxy-2-pyrrolidin-1-ylethyl)phenol
CID 11492169
(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818592
4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol
CID 144818825
(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene
CID 126664798
4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 134450592
4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 138650119
(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818586
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-propylphenyl)ethanol
CID 115561354
(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;toluene
CID 144818591

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 144818647) is (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is Oc1ccc(C(O)CN2C[C@H]3CC(O)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is PFJDNSSVGJSCJJ-AVJIGQEQSA-N. The full InChI is InChI=1S/C15H21NO3/c17-13-3-1-10(2-4-13)15(19)9-16-7-11-5-14(18)6-12(11)8-16/h1-4,11-12,14-15,17-19H,5-9H2/t11-,12+,14?,15?.
What are the key properties of (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 263.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 144818647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).