butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C26H32FNO4S — CID 69432017

IUPACbutyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](SCc2ccc(OC)cc2)C[C@H]1CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H32FNO4S/c1-3-4-15-32-26(30)28-17-24(33-18-19-5-12-23(31-2)13-6-19)16-22(28)11-14-25(29)20-7-9-21(27)10-8-20/h5-10,12-13,22,24H,3-4,11,14-18H2,1-2H3/t22-,24-/m1/s1
InChIKeyBOXIJUQKTINBDX-ISKFKSNPSA-N
MW473.61 g/mol
LogP6.11
Rot. Bonds11

About butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 69432017) has the molecular formula C26H32FNO4S and a molecular weight of 473.61 g/mol. Its IUPAC name is butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID69432017
Molecular FormulaC26H32FNO4S
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Namebutyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](SCc2ccc(OC)cc2)C[C@H]1CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H32FNO4S/c1-3-4-15-32-26(30)28-17-24(33-18-19-5-12-23(31-2)13-6-19)16-22(28)11-14-25(29)20-7-9-21(27)10-8-20/h5-10,12-13,22,24H,3-4,11,14-18H2,1-2H3/t22-,24-/m1/s1
InChIKeyBOXIJUQKTINBDX-ISKFKSNPSA-N
XLogP6.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 69432017) is butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](SCc2ccc(OC)cc2)C[C@H]1CCC(=O)c1ccc(F)cc1.
What is the InChIKey of butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is BOXIJUQKTINBDX-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H32FNO4S/c1-3-4-15-32-26(30)28-17-24(33-18-19-5-12-23(31-2)13-6-19)16-22(28)11-14-25(29)20-7-9-21(27)10-8-20/h5-10,12-13,22,24H,3-4,11,14-18H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69432017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).