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

C12H21NO5S — CID 125118775

IUPAC(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C12H21NO5S/c1-9(2)6-19(17,18)7-10(14)13-5-4-12(3,8-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyIVVCTTMMZGJEON-GFCCVEGCSA-N
MW291.37 g/mol
LogP0.38
Rot. Bonds5

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

(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125118775) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125118775
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C12H21NO5S/c1-9(2)6-19(17,18)7-10(14)13-5-4-12(3,8-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyIVVCTTMMZGJEON-GFCCVEGCSA-N
XLogP0.38
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120810105
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149048
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
(3aS,6aR)-2-[2-(2-methylpropylsulfonyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681902
1-(2-amino-4-methylpentanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144084
1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164784
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid (CID 125118775) is (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid is CC(C)CS(=O)(=O)CC(=O)N1CC[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IVVCTTMMZGJEON-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9(2)6-19(17,18)7-10(14)13-5-4-12(3,8-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125118775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).