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

C13H26N2O2 — CID 79413831

IUPAC3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCCN(CC)C1CCN(C(C)C(C)C(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-5-14(6-2)12-7-8-15(9-12)11(4)10(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyHGFVZUXNBSVSKC-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.51
Rot. Bonds6

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

3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid (PubChem CID 79413831) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
PubChem CID79413831
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCCN(CC)C1CCN(C(C)C(C)C(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-5-14(6-2)12-7-8-15(9-12)11(4)10(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyHGFVZUXNBSVSKC-UHFFFAOYSA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(Dimethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 55225240
4,4,4-Trifluoro-3-[methyl(2-pyrrolidin-1-ylethyl)amino]butanoic acid
CID 63209104
4,4,4-Trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid
CID 63275252
3-[3-(Diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 63531134
2-[[3-(Dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 80995909
2-[[3-(Diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 80995910
3-[3-(Dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 81469557
2-[[3-(Dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 81475409
4-(Diethylaminomethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 18723533
3-[(3-Methyl-1-pyrrolidin-1-ylbutan-2-yl)amino]propanoic acid
CID 18960768
1-Tert-butylpyrrolidine-3-carboxylic acid
CID 22640770
(3R)-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 26722583

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid (CID 79413831) is 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid is CCN(CC)C1CCN(C(C)C(C)C(=O)O)C1.
What is the InChIKey of 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
The InChIKey is HGFVZUXNBSVSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-14(6-2)12-7-8-15(9-12)11(4)10(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid?
3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79413831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).