1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid

C12H21NO6S — CID 106977482

IUPAC1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C12H21NO6S/c1-3-6-12(11(15)16)7-4-8-13(12)20(17,18)9-5-10(14)19-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyGCWFRVXACCXRHD-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.60
Rot. Bonds7

About 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid

1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977482) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977482
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C12H21NO6S/c1-3-6-12(11(15)16)7-4-8-13(12)20(17,18)9-5-10(14)19-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyGCWFRVXACCXRHD-UHFFFAOYSA-N
XLogP0.60
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977462
1-(2-ethoxy-2-oxoethyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977413
1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977418
1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977394
2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075904
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296
2-ethyl-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 83076062
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075193

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid (CID 106977482) is 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1S(=O)(=O)CCC(=O)OC.
What is the InChIKey of 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is GCWFRVXACCXRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-3-6-12(11(15)16)7-4-8-13(12)20(17,18)9-5-10(14)19-2/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid?
1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).