3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid

C11H22N2O2 — CID 112709333

IUPAC3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)N1CCC(CN)C1
InChIInChI=1S/C11H22N2O2/c1-8(2)10(5-11(14)15)13-4-3-9(6-12)7-13/h8-10H,3-7,12H2,1-2H3,(H,14,15)
InChIKeyKXQURNOYPYAXKH-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.77
Rot. Bonds5

About 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid

3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 112709333) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid
PubChem CID112709333
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)N1CCC(CN)C1
InChIInChI=1S/C11H22N2O2/c1-8(2)10(5-11(14)15)13-4-3-9(6-12)7-13/h8-10H,3-7,12H2,1-2H3,(H,14,15)
InChIKeyKXQURNOYPYAXKH-UHFFFAOYSA-N
XLogP0.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxypyrrolidin-1-yl)-4-methylpentanoic acid
CID 83819381
5-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 62963898
4-methyl-3-(4-methylpiperazin-1-yl)pentanoic acid
CID 65422292
3-(4-aminopiperidin-1-yl)butanoic acid
CID 43556886
3-[4-(hydroxymethyl)piperidin-1-yl]butanoic acid
CID 43537431
[1-(1-cyclopentylethyl)pyrrolidin-3-yl]methanamine
CID 62632841
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
2-[3-(aminomethyl)pyrrolidin-1-yl]-N,N-dimethylpropan-1-amine
CID 115492059
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 62062405
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473
[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanamine
CID 2237132
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one
CID 62062563

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid (CID 112709333) is 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid is CC(C)C(CC(=O)O)N1CCC(CN)C1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is KXQURNOYPYAXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-8(2)10(5-11(14)15)13-4-3-9(6-12)7-13/h8-10H,3-7,12H2,1-2H3,(H,14,15).
What are the key properties of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 112709333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).