4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid

C13H27N3O2 — CID 63165425

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid
SMILESCCNC(C)(CCN1CCC(N(C)C)C1)C(=O)O
InChIInChI=1S/C13H27N3O2/c1-5-14-13(2,12(17)18)7-9-16-8-6-11(10-16)15(3)4/h11,14H,5-10H2,1-4H3,(H,17,18)
InChIKeyMJTNADMMIHIAEJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.47
Rot. Bonds7

About 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid

4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid (PubChem CID 63165425) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid
PubChem CID63165425
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid
SMILESCCNC(C)(CCN1CCC(N(C)C)C1)C(=O)O
InChIInChI=1S/C13H27N3O2/c1-5-14-13(2,12(17)18)7-9-16-8-6-11(10-16)15(3)4/h11,14H,5-10H2,1-4H3,(H,17,18)
InChIKeyMJTNADMMIHIAEJ-UHFFFAOYSA-N
XLogP0.47
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid
CID 63165554
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutan-1-ol
CID 64791718
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylpentanoate
CID 63165725
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanenitrile
CID 63165334
4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid
CID 55218139
3-[3-(diethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylpropanoic acid
CID 63165732
2-cyclopropyl-3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)propanoic acid
CID 63927035
2-(ethylamino)-5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpentanoic acid
CID 64582742
4-[4-(dimethylamino)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 65248161
4-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylbutanoic acid
CID 65282286
2-(ethylamino)-2-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butanoic acid
CID 63236573
5-[4-(dimethylamino)piperidin-1-yl]-2-ethyl-2-(ethylamino)pentanoic acid
CID 106805830

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid (CID 63165425) is 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid is CCNC(C)(CCN1CCC(N(C)C)C1)C(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid?
The InChIKey is MJTNADMMIHIAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-14-13(2,12(17)18)7-9-16-8-6-11(10-16)15(3)4/h11,14H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid?
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid has a molecular weight of 257.38 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid is sourced from PubChem (CID 63165425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).