(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C9H15NO3S — CID 87905712

IUPAC(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCC[C@]1(C(=O)O)C(=O)CCS
InChIInChI=1S/C9H15NO3S/c1-10-5-2-4-9(10,8(12)13)7(11)3-6-14/h14H,2-6H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyGOTIOQWMUNCLON-SECBINFHSA-N
MW217.29 g/mol
LogP0.42
Rot. Bonds4

About (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 87905712) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID87905712
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCC[C@]1(C(=O)O)C(=O)CCS
InChIInChI=1S/C9H15NO3S/c1-10-5-2-4-9(10,8(12)13)7(11)3-6-14/h14H,2-6H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyGOTIOQWMUNCLON-SECBINFHSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methylpyrrolidine-2,2-dicarboxylic acid
CID 83669888
methyl (2R)-2-(1-hydroxyethenyl)-1-methylpyrrolidine-2-carboxylate
CID 163529302
2-(2-aminoacetyl)-1-hydroxypyrrolidine-2-carboxylic acid
CID 19609664
1,2-dimethylpiperidine-2-carboxylic acid
CID 73440704
(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87856019
[(2R)-1,2-dimethylpyrrolidin-2-yl]methanol
CID 141207857
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 174784568
1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107032417
CID 162348779
CID 162348779
acetylene;[(2R)-1,2-dimethylpyrrolidin-2-yl]methanol
CID 168910228
1,2,3,3-tetramethylpiperidine-2-carboxamide
CID 175521900

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 87905712) is (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CN1CCC[C@]1(C(=O)O)C(=O)CCS.
What is the InChIKey of (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GOTIOQWMUNCLON-SECBINFHSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-10-5-2-4-9(10,8(12)13)7(11)3-6-14/h14H,2-6H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87905712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).