(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid

C12H22N2O3 — CID 79180632

IUPAC(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC1CN(C(=O)N[C@@H](C(=O)O)C(C)C)CC1C
InChIInChI=1S/C12H22N2O3/c1-7(2)10(11(15)16)13-12(17)14-5-8(3)9(4)6-14/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8?,9?,10-/m1/s1
InChIKeyLJUMUCAMIFJIIX-UDNWOFFPSA-N
MW242.32 g/mol
LogP1.39
Rot. Bonds3

About (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid

(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 79180632) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID79180632
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC1CN(C(=O)N[C@@H](C(=O)O)C(C)C)CC1C
InChIInChI=1S/C12H22N2O3/c1-7(2)10(11(15)16)13-12(17)14-5-8(3)9(4)6-14/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8?,9?,10-/m1/s1
InChIKeyLJUMUCAMIFJIIX-UDNWOFFPSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
(2R)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 81474894
(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 104940992
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 61190709
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64597217
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79010361
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 79180632) is (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid is CC1CN(C(=O)N[C@@H](C(=O)O)C(C)C)CC1C.
What is the InChIKey of (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is LJUMUCAMIFJIIX-UDNWOFFPSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)10(11(15)16)13-12(17)14-5-8(3)9(4)6-14/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8?,9?,10-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79180632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).