ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate

C15H22N2O2S — CID 44578373

IUPACethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1SC)[C@H]1CCNC1
InChIInChI=1S/C15H22N2O2S/c1-3-19-15(18)17(13-8-9-16-10-13)11-12-6-4-5-7-14(12)20-2/h4-7,13,16H,3,8-11H2,1-2H3/t13-/m0/s1
InChIKeyOXYQNDFARIFPMG-ZDUSSCGKSA-N
MW294.42 g/mol
LogP2.73
Rot. Bonds5

About ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate

ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate (PubChem CID 44578373) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
PubChem CID44578373
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1SC)[C@H]1CCNC1
InChIInChI=1S/C15H22N2O2S/c1-3-19-15(18)17(13-8-9-16-10-13)11-12-6-4-5-7-14(12)20-2/h4-7,13,16H,3,8-11H2,1-2H3/t13-/m0/s1
InChIKeyOXYQNDFARIFPMG-ZDUSSCGKSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-(2-(methylthio)benzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578313
N-{(3S*,4R*)-1-[2-(methylthio)benzyl]-4-propyl-3-pyrrolidinyl}acetamide
CID 70769733
butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10155333
(2S,4R)-4-acetylsulfanyl-2-[(2,5-difluoro-benzylamino)-methyl]-pyrrolidine-1-carboxylic acid butyl ester
CID 10201004
butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate
CID 175818771
5-[[2-[[(2-Cyclohexyl-1-methyl-ethyl)amino]methyl]phenyl]sulfanylmethyl]-3-methyl-oxazolidin-2-one
CID 145999510
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 135034802
Ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 3042118
4-Amino-1-[4-(methylsulfanyl)benzyl]-2-pyrrolidinone
CID 18552445
Ethyl ((1-(2-(methylthio)benzyl)piperidin-4-yl)methyl)carbamate
CID 52196925
(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine
CID 11278131
(3S)-N-[(2-methylsulfanylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 11380066

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate (CID 44578373) is ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate is CCOC(=O)N(Cc1ccccc1SC)[C@H]1CCNC1.
What is the InChIKey of ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The InChIKey is OXYQNDFARIFPMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-19-15(18)17(13-8-9-16-10-13)11-12-6-4-5-7-14(12)20-2/h4-7,13,16H,3,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate has a molecular weight of 294.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 44578373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).