(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid

C12H19N5O3 — CID 126546989

IUPAC(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid
SMILESNCc1cn([C@@H](CC(=O)O)C(=O)C2CCNCC2)nn1
InChIInChI=1S/C12H19N5O3/c13-6-9-7-17(16-15-9)10(5-11(18)19)12(20)8-1-3-14-4-2-8/h7-8,10,14H,1-6,13H2,(H,18,19)/t10-/m0/s1
InChIKeyWRAAVHQQPKDICN-JTQLQIEISA-N
MW281.32 g/mol
LogP-0.68
Rot. Bonds6

About (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid

(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid (PubChem CID 126546989) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid
PubChem CID126546989
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid
SMILESNCc1cn([C@@H](CC(=O)O)C(=O)C2CCNCC2)nn1
InChIInChI=1S/C12H19N5O3/c13-6-9-7-17(16-15-9)10(5-11(18)19)12(20)8-1-3-14-4-2-8/h7-8,10,14H,1-6,13H2,(H,18,19)/t10-/m0/s1
InChIKeyWRAAVHQQPKDICN-JTQLQIEISA-N
XLogP-0.68
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid?
The IUPAC name of (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid (CID 126546989) is (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid?
The canonical SMILES for (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid is NCc1cn([C@@H](CC(=O)O)C(=O)C2CCNCC2)nn1.
What is the InChIKey of (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid?
The InChIKey is WRAAVHQQPKDICN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N5O3/c13-6-9-7-17(16-15-9)10(5-11(18)19)12(20)8-1-3-14-4-2-8/h7-8,10,14H,1-6,13H2,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid?
(3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid has a molecular weight of 281.32 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(aminomethyl)triazol-1-yl]-4-oxo-4-piperidin-4-ylbutanoic acid is sourced from PubChem (CID 126546989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).