(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid

C12H22N2O3 — CID 63141735

IUPAC(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
SMILESCC1(C(=O)N[C@H](C(=O)O)C(C)(C)C)CCNC1
InChIInChI=1S/C12H22N2O3/c1-11(2,3)8(9(15)16)14-10(17)12(4)5-6-13-7-12/h8,13H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t8-,12?/m1/s1
InChIKeyDJRLBOUOXUMYPW-SZSXPDSJSA-N
MW242.32 g/mol
LogP0.60
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid (PubChem CID 63141735) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
PubChem CID63141735
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
SMILESCC1(C(=O)N[C@H](C(=O)O)C(C)(C)C)CCNC1
InChIInChI=1S/C12H22N2O3/c1-11(2,3)8(9(15)16)14-10(17)12(4)5-6-13-7-12/h8,13H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t8-,12?/m1/s1
InChIKeyDJRLBOUOXUMYPW-SZSXPDSJSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 113353123
N-(3,3-dimethylbutan-2-yl)-3-methylpyrrolidine-3-carboxamide
CID 104828260
2-cyclopropyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 63142263
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-methylpyrrolidine-3-carboxamide
CID 113266401
2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 63141860
methyl (2R)-2-[(3-methylpyrrolidine-3-carbonyl)amino]propanoate
CID 119781278
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
2-methyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 63142174
3-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 78952958
N-[(1R)-1-cyclopentylethyl]-3-methylpyrrolidine-3-carboxamide
CID 81388379
3-methyl-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119796250
2-[(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 63143746

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid (CID 63141735) is (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid is CC1(C(=O)N[C@H](C(=O)O)C(C)(C)C)CCNC1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid?
The InChIKey is DJRLBOUOXUMYPW-SZSXPDSJSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-11(2,3)8(9(15)16)14-10(17)12(4)5-6-13-7-12/h8,13H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t8-,12?/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 63141735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).