(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

C14H17NO3S — CID 78922083

IUPAC(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO3S/c1-19-9-10-4-6-11(7-5-10)13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyQFIBUESAYIQDQN-GFCCVEGCSA-N
MW279.36 g/mol
LogP2.24
Rot. Bonds4

About (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78922083) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID78922083
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO3S/c1-19-9-10-4-6-11(7-5-10)13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyQFIBUESAYIQDQN-GFCCVEGCSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124689277
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
(2S)-1-[4-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 66264234
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 74138603
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
(2R)-1-[2-(4-acetylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372064

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 78922083) is (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is CSCc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QFIBUESAYIQDQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-19-9-10-4-6-11(7-5-10)13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).