2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid

C12H22N2O3 — CID 65228465

IUPAC2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid
SMILESCCC(CN)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-2-10(7-13)12(17)14-5-3-4-9(8-14)6-11(15)16/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyKKTCYTQTENPKKT-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds5

About 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid

2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid (PubChem CID 65228465) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid
PubChem CID65228465
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid
SMILESCCC(CN)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-2-10(7-13)12(17)14-5-3-4-9(8-14)6-11(15)16/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyKKTCYTQTENPKKT-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-ethylbutanoyl)piperidin-3-yl]acetic acid
CID 55105089
2-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]acetic acid
CID 62669859
2-[1-(2-ethylbutanoyl)azetidin-3-yl]acetic acid
CID 64604130
[(3S)-1-(2-ethylbutanoyl)piperidin-3-yl]methanesulfonamide
CID 96515238
2-(aminomethyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 107217153
N-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]methanesulfonamide
CID 65227685
2-(aminomethyl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 63168547
2-[1-(4-propan-2-ylpiperidine-1-carbonyl)piperidin-3-yl]acetic acid
CID 103500361
2-ethyl-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43422444
2-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689121
(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid
CID 81126128
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid (CID 65228465) is 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid is CCC(CN)C(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid?
The InChIKey is KKTCYTQTENPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-10(7-13)12(17)14-5-3-4-9(8-14)6-11(15)16/h9-10H,2-8,13H2,1H3,(H,15,16).
What are the key properties of 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid?
2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 65228465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).