(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine

C31H38FNO3S — CID 172512699

IUPAC(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine
SMILESCCC(C)(c1ccc(S(C)(=O)=O)cc1)N1CC[C@@](CCc2ccc(F)cc2)(COCc2ccccc2)C1
InChIInChI=1S/C31H38FNO3S/c1-4-30(2,27-12-16-29(17-13-27)37(3,34)35)33-21-20-31(23-33,19-18-25-10-14-28(32)15-11-25)24-36-22-26-8-6-5-7-9-26/h5-17H,4,18-24H2,1-3H3/t30?,31-/m1/s1
InChIKeyWLJVTXRKHYFWLB-NLIBRCFJSA-N
MW523.71 g/mol
LogP6.40
Rot. Bonds11

About (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine

(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine (PubChem CID 172512699) has the molecular formula C31H38FNO3S and a molecular weight of 523.71 g/mol. Its IUPAC name is (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine
PubChem CID172512699
Molecular FormulaC31H38FNO3S
Molecular Weight523.71 g/mol
Exact Mass523.26
IUPAC Name(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine
SMILESCCC(C)(c1ccc(S(C)(=O)=O)cc1)N1CC[C@@](CCc2ccc(F)cc2)(COCc2ccccc2)C1
InChIInChI=1S/C31H38FNO3S/c1-4-30(2,27-12-16-29(17-13-27)37(3,34)35)33-21-20-31(23-33,19-18-25-10-14-28(32)15-11-25)24-36-22-26-8-6-5-7-9-26/h5-17H,4,18-24H2,1-3H3/t30?,31-/m1/s1
InChIKeyWLJVTXRKHYFWLB-NLIBRCFJSA-N
XLogP6.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine
CID 172512526
1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 91318205
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
N-[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]pyridin-3-amine
CID 162430318
3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]-1-[[2-(furan-2-yl)phenyl]methyl]pyrrolidine
CID 162430350
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512404
2-[1-(phenylmethoxymethyl)cyclopropyl]ethanamine
CID 65480359
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
N-[1-[3-(4-fluorophenyl)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91030065

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine (CID 172512699) is (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine is CCC(C)(c1ccc(S(C)(=O)=O)cc1)N1CC[C@@](CCc2ccc(F)cc2)(COCc2ccccc2)C1.
What is the InChIKey of (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is WLJVTXRKHYFWLB-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H38FNO3S/c1-4-30(2,27-12-16-29(17-13-27)37(3,34)35)33-21-20-31(23-33,19-18-25-10-14-28(32)15-11-25)24-36-22-26-8-6-5-7-9-26/h5-17H,4,18-24H2,1-3H3/t30?,31-/m1/s1.
What are the key properties of (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine?
(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 523.71 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 172512699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).