(3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C12H23NO2S — CID 72885414

IUPAC(3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCSCCCN1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)10-7-13(5-4-6-16-3)8-11(10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyFOYVLFNTZJIYLO-WDEREUQCSA-N
MW245.39 g/mol
LogP2.03
Rot. Bonds6

About (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72885414) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72885414
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCSCCCN1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)10-7-13(5-4-6-16-3)8-11(10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyFOYVLFNTZJIYLO-WDEREUQCSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72885414) is (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is CSCCCN1C[C@@H](C(=O)O)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FOYVLFNTZJIYLO-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)10-7-13(5-4-6-16-3)8-11(10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methylsulfanylpropyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72885414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).