1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid

C9H17NO2S — CID 65056170

IUPAC1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
SMILESCSCCCN1CCCC1C(=O)O
InChIInChI=1S/C9H17NO2S/c1-13-7-3-6-10-5-2-4-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyRLLXJATZWYKLSW-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.29
Rot. Bonds5

About 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid

1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 65056170) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID65056170
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
SMILESCSCCCN1CCCC1C(=O)O
InChIInChI=1S/C9H17NO2S/c1-13-7-3-6-10-5-2-4-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyRLLXJATZWYKLSW-UHFFFAOYSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
methyl (2R)-1-(3-methylsulfanylpropyl)piperidine-2-carboxylate
CID 103737090
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
CID 172742310
CID 172742310
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
1-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxylic acid
CID 59148061
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid (CID 65056170) is 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid is CSCCCN1CCCC1C(=O)O.
What is the InChIKey of 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RLLXJATZWYKLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13-7-3-6-10-5-2-4-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid?
1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65056170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).