3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid

C13H26N2O2 — CID 117004327

IUPAC3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCC(C)CCN1CCC(N(C)CCC(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-11(2)4-8-15-9-5-12(10-15)14(3)7-6-13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyNFKNEMRKXADLRS-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.51
Rot. Bonds7

About 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid

3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid (PubChem CID 117004327) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid
PubChem CID117004327
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCC(C)CCN1CCC(N(C)CCC(=O)O)C1
InChIInChI=1S/C13H26N2O2/c1-11(2)4-8-15-9-5-12(10-15)14(3)7-6-13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyNFKNEMRKXADLRS-UHFFFAOYSA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004318
methyl N-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]carbamate
CID 157028689
3-[(1,2-dimethylpiperidin-4-yl)-methylamino]propanoic acid
CID 79670643
3-[(1-tert-butylpiperidin-3-yl)-methylamino]propanoic acid
CID 117005069
N-ethyl-N-methyl-1-(3-methylbutyl)piperidin-4-amine
CID 155404879
N,N-dimethyl-1-(3-methylbutyl)piperidine-4-carboxamide
CID 175620267
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate
CID 129493249
3-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]propanoic acid
CID 61429269
N,4-dimethyl-N-[1-(3-methylbutyl)piperidin-4-yl]benzamide
CID 143233555
N-[(3S,4S)-3-fluoro-1-(3-methylbutyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 170184761

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid (CID 117004327) is 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid is CC(C)CCN1CCC(N(C)CCC(=O)O)C1.
What is the InChIKey of 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid?
The InChIKey is NFKNEMRKXADLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(2)4-8-15-9-5-12(10-15)14(3)7-6-13(16)17/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid?
3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 117004327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).