3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid

C12H25N3O2 — CID 115241889

IUPAC3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
SMILESCN(CCC1CCN(C)C1)CC(N)CC(=O)O
InChIInChI=1S/C12H25N3O2/c1-14-5-3-10(8-14)4-6-15(2)9-11(13)7-12(16)17/h10-11H,3-9,13H2,1-2H3,(H,16,17)
InChIKeyRKEMOGLOWQUOIG-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.06
Rot. Bonds7

About 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid

3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid (PubChem CID 115241889) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
PubChem CID115241889
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
SMILESCN(CCC1CCN(C)C1)CC(N)CC(=O)O
InChIInChI=1S/C12H25N3O2/c1-14-5-3-10(8-14)4-6-15(2)9-11(13)7-12(16)17/h10-11H,3-9,13H2,1-2H3,(H,16,17)
InChIKeyRKEMOGLOWQUOIG-UHFFFAOYSA-N
XLogP0.06
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115219639
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
CID 115241885
2-[[methyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]methyl]butanoic acid
CID 115250133
2,2-dimethyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115136698
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
5-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]pentan-2-one
CID 115236802
2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid
CID 115256304
2-amino-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-1-ol
CID 64788626
N',2-dimethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]propane-1,3-diamine
CID 115198906
N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride
CID 115195122
2-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]ethanethiol
CID 115224443
2-amino-N,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]propanamide
CID 115152814

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid (CID 115241889) is 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid is CN(CCC1CCN(C)C1)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid?
The InChIKey is RKEMOGLOWQUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-14-5-3-10(8-14)4-6-15(2)9-11(13)7-12(16)17/h10-11H,3-9,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid?
3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 115241889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).