(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid

C14H17NO3S — CID 124610291

IUPAC(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
SMILESCS[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C14H17NO3S/c1-19-12(10-5-3-2-4-6-10)13(16)15-8-7-11(9-15)14(17)18/h2-6,11-12H,7-9H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyUXLYGIHHRBVPHY-NEPJUHHUSA-N
MW279.36 g/mol
LogP2.02
Rot. Bonds4

About (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid (PubChem CID 124610291) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
PubChem CID124610291
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
SMILESCS[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C14H17NO3S/c1-19-12(10-5-3-2-4-6-10)13(16)15-8-7-11(9-15)14(17)18/h2-6,11-12H,7-9H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyUXLYGIHHRBVPHY-NEPJUHHUSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-methylsulfanyl-2-phenylethanone
CID 119491408
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
CID 120817338
1-(3-methyl-2-phenylbutanoyl)piperidine-4-carboxylic acid
CID 119349401
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 136513251
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119353706

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid (CID 124610291) is (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid is CS[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UXLYGIHHRBVPHY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-19-12(10-5-3-2-4-6-10)13(16)15-8-7-11(9-15)14(17)18/h2-6,11-12H,7-9H2,1H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124610291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).