ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate

C18H25NO3S — CID 59923131

IUPACethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate
SMILESCCCSC(=O)C1CN(Cc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H25NO3S/c1-3-10-23-18(21)16-13-19(11-14-8-6-5-7-9-14)12-15(16)17(20)22-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16?/m1/s1
InChIKeyNCRFIQLZYNUBNO-AAFJCEBUSA-N
MW335.47 g/mol
LogP2.97
Rot. Bonds7

About ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate

ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate (PubChem CID 59923131) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate
PubChem CID59923131
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nameethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate
SMILESCCCSC(=O)C1CN(Cc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H25NO3S/c1-3-10-23-18(21)16-13-19(11-14-8-6-5-7-9-14)12-15(16)17(20)22-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16?/m1/s1
InChIKeyNCRFIQLZYNUBNO-AAFJCEBUSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
Ethyl 6-benzyl-2-oxa-6-azaspiro(3.4)octane-8-carboxylate
CID 119030500
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189
cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
CID 10978757
Ethyl 1-benzylpyrrolidine-3-carboxylate
CID 11622765
(3S,4S)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 11066560
cis-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 122129677
1-Benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 110203778
Diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 1515153
dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 13120111

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate (CID 59923131) is ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate is CCCSC(=O)C1CN(Cc2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate?
The InChIKey is NCRFIQLZYNUBNO-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-3-10-23-18(21)16-13-19(11-14-8-6-5-7-9-14)12-15(16)17(20)22-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate?
ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59923131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).