benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate

C16H23NO2S — CID 141143139

IUPACbenzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate
SMILESCSC(C(C)C(=O)OCc1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C16H23NO2S/c1-12(15(20-2)14-9-6-10-17-14)16(18)19-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3/t12?,14-,15?/m0/s1
InChIKeyPWLDHFKTBVXCPV-BLZCZZARSA-N
MW293.43 g/mol
LogP2.85
Rot. Bonds6

About benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate

benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate (PubChem CID 141143139) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate
PubChem CID141143139
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namebenzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate
SMILESCSC(C(C)C(=O)OCc1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C16H23NO2S/c1-12(15(20-2)14-9-6-10-17-14)16(18)19-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3/t12?,14-,15?/m0/s1
InChIKeyPWLDHFKTBVXCPV-BLZCZZARSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
methyl (2R)-3-phenyl-2-[(2R)-piperidin-2-yl]propanoate
CID 10490732
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
CID 158388388
methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate
CID 163607860
3-methylsulfanyl-N-(2-phenylethyl)-3-pyrrolidin-2-ylpropanamide
CID 22717759
benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate
CID 155141546

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The IUPAC name of benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate (CID 141143139) is benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The canonical SMILES for benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate is CSC(C(C)C(=O)OCc1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The InChIKey is PWLDHFKTBVXCPV-BLZCZZARSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12(15(20-2)14-9-6-10-17-14)16(18)19-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3/t12?,14-,15?/m0/s1.
What are the key properties of benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate has a molecular weight of 293.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 141143139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).