(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol

C20H25NO3S — CID 99962045

IUPAC(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
SMILESCOc1cc(SC)c(OC)cc1CN1CC[C@@](O)(c2ccccc2)C1
InChIInChI=1S/C20H25NO3S/c1-23-17-12-19(25-3)18(24-2)11-15(17)13-21-10-9-20(22,14-21)16-7-5-4-6-8-16/h4-8,11-12,22H,9-10,13-14H2,1-3H3/t20-/m0/s1
InChIKeyIQFGGJVGHQKVAM-FQEVSTJZSA-N
MW359.49 g/mol
LogP3.52
Rot. Bonds6

About (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol

(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol (PubChem CID 99962045) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
PubChem CID99962045
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
SMILESCOc1cc(SC)c(OC)cc1CN1CC[C@@](O)(c2ccccc2)C1
InChIInChI=1S/C20H25NO3S/c1-23-17-12-19(25-3)18(24-2)11-15(17)13-21-10-9-20(22,14-21)16-7-5-4-6-8-16/h4-8,11-12,22H,9-10,13-14H2,1-3H3/t20-/m0/s1
InChIKeyIQFGGJVGHQKVAM-FQEVSTJZSA-N
XLogP3.52
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxy-4-morpholin-4-ylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 16674031
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 74241252
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72845836
(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95711954
(3R)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 51595829
1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 16674082
(3S)-1-[(6-methoxy-3-pyridinyl)methyl]-3-phenylpyrrolidin-3-ol
CID 99926029
(3S)-1-benzyl-3-(2-methoxyphenyl)pyrrolidin-3-ol
CID 129372424
(3S)-1-[2-(4-methoxyphenoxy)ethyl]-3-phenylpyrrolidin-3-ol
CID 124843631
4-(4-fluorophenyl)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 171667469
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46955110

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol (CID 99962045) is (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol is COc1cc(SC)c(OC)cc1CN1CC[C@@](O)(c2ccccc2)C1.
What is the InChIKey of (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
The InChIKey is IQFGGJVGHQKVAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-23-17-12-19(25-3)18(24-2)11-15(17)13-21-10-9-20(22,14-21)16-7-5-4-6-8-16/h4-8,11-12,22H,9-10,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol has a molecular weight of 359.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol is sourced from PubChem (CID 99962045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).