(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid

C15H19NO3S — CID 133129117

IUPAC(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c1-20-8-7-14(17)16-9-12(13(10-16)15(18)19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyRTLJRADXJYWODH-OLZOCXBDSA-N
MW293.39 g/mol
LogP2.07
Rot. Bonds5

About (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133129117) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133129117
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c1-20-8-7-14(17)16-9-12(13(10-16)15(18)19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyRTLJRADXJYWODH-OLZOCXBDSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70786394
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757023
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 133122245
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166299598
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757310

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 133129117) is (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid is CSCCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is RTLJRADXJYWODH-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20-8-7-14(17)16-9-12(13(10-16)15(18)19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133129117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).