3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid

C11H22N2O2 — CID 79413727

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCC(N(C)C)C1
InChIInChI=1S/C11H22N2O2/c1-8(11(14)15)9(2)13-6-5-10(7-13)12(3)4/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyBDUKFKDTBFDHKD-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.73
Rot. Bonds4

About 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid

3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid (PubChem CID 79413727) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
PubChem CID79413727
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCC(N(C)C)C1
InChIInChI=1S/C11H22N2O2/c1-8(11(14)15)9(2)13-6-5-10(7-13)12(3)4/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyBDUKFKDTBFDHKD-UHFFFAOYSA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
CID 79413831
3-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]propanoic acid
CID 64695225
3-(4-hydroxypiperidin-1-yl)-2-methylbutanoic acid
CID 79407467
2-[3-(dimethylamino)pyrrolidin-1-yl]propanehydrazide
CID 63584464
3-[(3S)-3-hydroxypiperidin-1-yl]-2-methylbutanoic acid
CID 107225641
1-(4-amino-3-methylbutan-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 79408643
2-methyl-3-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 79406550
3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid
CID 79411263
2-methyl-3-[4-(methylcarbamoyl)piperidin-1-yl]butanoic acid
CID 79406833
2,3-dimethyl-4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutanoic acid
CID 103497623
3-[3-(dimethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 55225240
2-methyl-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoic acid
CID 79413637

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid (CID 79413727) is 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)N1CCC(N(C)C)C1.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
The InChIKey is BDUKFKDTBFDHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-8(11(14)15)9(2)13-6-5-10(7-13)12(3)4/h8-10H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79413727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).