1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid

C12H21NO3S — CID 55164784

IUPAC1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-11(2,3)17-7-9(14)13-6-5-12(4,8-13)10(15)16/h5-8H2,1-4H3,(H,15,16)
InChIKeyUEULUDXDTASCIN-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.84
Rot. Bonds3

About 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55164784) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55164784
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-11(2,3)17-7-9(14)13-6-5-12(4,8-13)10(15)16/h5-8H2,1-4H3,(H,15,16)
InChIKeyUEULUDXDTASCIN-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[2-(3,3-dimethylbutanoylamino)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257255
2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406310
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120529230
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146746
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
1-(4,4-dimethylpentanoyl)-4-methylpiperidine-4-carboxylic acid
CID 113354340
1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
CID 63134117
(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118775

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid (CID 55164784) is 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)SCC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UEULUDXDTASCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-11(2,3)17-7-9(14)13-6-5-12(4,8-13)10(15)16/h5-8H2,1-4H3,(H,15,16).
What are the key properties of 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55164784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).