(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid

C20H25NO4S — CID 54338692

IUPAC(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(C(=O)N2CCC[C@H]2C(=O)O)C1SC(=O)c1ccccc1
InChIInChI=1S/C20H25NO4S/c1-20(2)11-10-14(17(22)21-12-6-9-15(21)18(23)24)16(20)26-19(25)13-7-4-3-5-8-13/h3-5,7-8,14-16H,6,9-12H2,1-2H3,(H,23,24)/t14?,15-,16?/m0/s1
InChIKeyTXJJUUYYKFMQBQ-PCKAHOCUSA-N
MW375.49 g/mol
LogP3.44
Rot. Bonds4

About (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 54338692) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID54338692
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C)CCC(C(=O)N2CCC[C@H]2C(=O)O)C1SC(=O)c1ccccc1
InChIInChI=1S/C20H25NO4S/c1-20(2)11-10-14(17(22)21-12-6-9-15(21)18(23)24)16(20)26-19(25)13-7-4-3-5-8-13/h3-5,7-8,14-16H,6,9-12H2,1-2H3,(H,23,24)/t14?,15-,16?/m0/s1
InChIKeyTXJJUUYYKFMQBQ-PCKAHOCUSA-N
XLogP3.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 86735054
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-(2,2-dimethylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107000362
(2R)-1-(2,2-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107175429
1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 43239493
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375
(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22809669
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119
(2-benzoylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110394860

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid (CID 54338692) is (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid is CC1(C)CCC(C(=O)N2CCC[C@H]2C(=O)O)C1SC(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is TXJJUUYYKFMQBQ-PCKAHOCUSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2)11-10-14(17(22)21-12-6-9-15(21)18(23)24)16(20)26-19(25)13-7-4-3-5-8-13/h3-5,7-8,14-16H,6,9-12H2,1-2H3,(H,23,24)/t14?,15-,16?/m0/s1.
What are the key properties of (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54338692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).