butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C20H30N2O4S — CID 150094576

IUPACbutyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(SCc2ccc(OC)cc2)CC1C(=O)NCC
InChIInChI=1S/C20H30N2O4S/c1-4-6-11-26-20(24)22-13-17(12-18(22)19(23)21-5-2)27-14-15-7-9-16(25-3)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3,(H,21,23)
InChIKeyDTYFAAJXFGUPIE-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.44
Rot. Bonds9

About butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 150094576) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID150094576
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Namebutyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(SCc2ccc(OC)cc2)CC1C(=O)NCC
InChIInChI=1S/C20H30N2O4S/c1-4-6-11-26-20(24)22-13-17(12-18(22)19(23)21-5-2)27-14-15-7-9-16(25-3)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3,(H,21,23)
InChIKeyDTYFAAJXFGUPIE-UHFFFAOYSA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 69432017
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 87803752
(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57158023
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 139981215
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336

Frequently Asked Questions

What is the IUPAC name of butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 150094576) is butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(SCc2ccc(OC)cc2)CC1C(=O)NCC.
What is the InChIKey of butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is DTYFAAJXFGUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-4-6-11-26-20(24)22-13-17(12-18(22)19(23)21-5-2)27-14-15-7-9-16(25-3)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3,(H,21,23).
What are the key properties of butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 150094576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).