(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C15H19NO4S — CID 119371042

IUPAC(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-20-11-4-6-12(7-5-11)21-10-8-14(17)16-9-2-3-13(16)15(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyJIEVRSRGFPZHDT-CYBMUJFWSA-N
MW309.39 g/mol
LogP2.25
Rot. Bonds6

About (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371042) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119371042
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-20-11-4-6-12(7-5-11)21-10-8-14(17)16-9-2-3-13(16)15(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyJIEVRSRGFPZHDT-CYBMUJFWSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55805360
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953045
(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
CID 102501932

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 119371042) is (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is COc1ccc(SCCC(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JIEVRSRGFPZHDT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-11-4-6-12(7-5-11)21-10-8-14(17)16-9-2-3-13(16)15(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).