(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid

C11H19NO5S — CID 125149048

IUPAC(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C11H19NO5S/c1-8(2)6-18(16,17)7-10(13)12-4-3-9(5-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyQUFFWXRTNVKWOP-VIFPVBQESA-N
MW277.34 g/mol
LogP-0.01
Rot. Bonds5

About (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125149048) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125149048
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C11H19NO5S/c1-8(2)6-18(16,17)7-10(13)12-4-3-9(5-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyQUFFWXRTNVKWOP-VIFPVBQESA-N
XLogP-0.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid
CID 103803395
2-[4-[2-(2-methylpropylsulfonyl)acetyl]morpholin-2-yl]acetic acid
CID 119248405
(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118775
1-[2-(2,5-dimethylpyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119354016
1-(5-amino-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 82012551
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
(3R)-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 94917653
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032262
1-(2-cyclopropylacetyl)pyrrolidine-3-carboxylic acid
CID 63007289
2-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736565
1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63030606
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid (CID 125149048) is (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid is CC(C)CS(=O)(=O)CC(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QUFFWXRTNVKWOP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO5S/c1-8(2)6-18(16,17)7-10(13)12-4-3-9(5-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).