(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C21H24FNO3 — CID 124798596

IUPAC(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1cc(CN2C[C@@H]3CC[C@@](O)(c4ccc(F)cc4)[C@H]3C2)ccc1O
InChIInChI=1S/C21H24FNO3/c1-26-20-10-14(2-7-19(20)24)11-23-12-15-8-9-21(25,18(15)13-23)16-3-5-17(22)6-4-16/h2-7,10,15,18,24-25H,8-9,11-13H2,1H3/t15-,18-,21+/m0/s1
InChIKeyVIWZXVCCPCEWEL-UQASEVPWSA-N
MW357.43 g/mol
LogP3.27
Rot. Bonds4

About (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 124798596) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID124798596
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1cc(CN2C[C@@H]3CC[C@@](O)(c4ccc(F)cc4)[C@H]3C2)ccc1O
InChIInChI=1S/C21H24FNO3/c1-26-20-10-14(2-7-19(20)24)11-23-12-15-8-9-21(25,18(15)13-23)16-3-5-17(22)6-4-16/h2-7,10,15,18,24-25H,8-9,11-13H2,1H3/t15-,18-,21+/m0/s1
InChIKeyVIWZXVCCPCEWEL-UQASEVPWSA-N
XLogP3.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088
4-(4-fluorophenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961090
4-(4-fluorophenyl)-2-[(2-propylpyrimidin-5-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961104
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
4-[[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 95719824
(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559154
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 51597284
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methoxyphenol
CID 104961912
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852248
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 124798596) is (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COc1cc(CN2C[C@@H]3CC[C@@](O)(c4ccc(F)cc4)[C@H]3C2)ccc1O.
What is the InChIKey of (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is VIWZXVCCPCEWEL-UQASEVPWSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-26-20-10-14(2-7-19(20)24)11-23-12-15-8-9-21(25,18(15)13-23)16-3-5-17(22)6-4-16/h2-7,10,15,18,24-25H,8-9,11-13H2,1H3/t15-,18-,21+/m0/s1.
What are the key properties of (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 357.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 124798596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).