methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate

C12H19N5O3 — CID 103123641

IUPACmethyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCC(N)=O)c1C1CCNCC1
InChIInChI=1S/C12H19N5O3/c1-20-12(19)10-11(8-2-5-14-6-3-8)17(16-15-10)7-4-9(13)18/h8,14H,2-7H2,1H3,(H2,13,18)
InChIKeyJTYOWQMILYLLLB-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.59
Rot. Bonds5

About methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate

methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate (PubChem CID 103123641) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
PubChem CID103123641
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Namemethyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCC(N)=O)c1C1CCNCC1
InChIInChI=1S/C12H19N5O3/c1-20-12(19)10-11(8-2-5-14-6-3-8)17(16-15-10)7-4-9(13)18/h8,14H,2-7H2,1H3,(H2,13,18)
InChIKeyJTYOWQMILYLLLB-UHFFFAOYSA-N
XLogP-0.59
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-piperidin-4-yl-1-(2-propoxyethyl)triazole-4-carboxylate
CID 106456378
methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate
CID 103124278
1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123203
1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123511
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
1-[2-(diethylamino)ethyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123333
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 82209045
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126874
5-cyclopropyl-1-[3-(ethylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 62326659
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126607

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate (CID 103123641) is methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate is COC(=O)c1nnn(CCC(N)=O)c1C1CCNCC1.
What is the InChIKey of methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate?
The InChIKey is JTYOWQMILYLLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-20-12(19)10-11(8-2-5-14-6-3-8)17(16-15-10)7-4-9(13)18/h8,14H,2-7H2,1H3,(H2,13,18).
What are the key properties of methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate?
methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate has a molecular weight of 281.32 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 103123641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).