(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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Related Compounds

[1-(piperidin-4-ylmethyl)triazol-4-yl]methanamine
CID 121208781
(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
CID 126547102
2-[4-(2-hydroxyethyl)triazol-1-yl]butanamide
CID 62901797
2-[4-(aminomethyl)triazol-1-yl]-1-cyclobutylethanone
CID 116599888
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
(1-piperidin-4-yltriazol-4-yl)methanol;hydrochloride
CID 86262656
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid
CID 90006182
(2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid
CID 126546953
[1-(piperidin-4-ylmethyl)triazol-4-yl]methanol
CID 86262272
3-(piperidine-4-carbonylamino)butanoic acid
CID 61161192
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid
CID 113314121

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).