methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate

C13H21N5O3 — CID 103118473

IUPACmethyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(C(C)C(=O)N2CCCC2)c1CCN
InChIInChI=1S/C13H21N5O3/c1-9(12(19)17-7-3-4-8-17)18-10(5-6-14)11(15-16-18)13(20)21-2/h9H,3-8,14H2,1-2H3
InChIKeyULYLQASVEYCIHW-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.25
Rot. Bonds5

About methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate (PubChem CID 103118473) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate
PubChem CID103118473
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Namemethyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(C(C)C(=O)N2CCCC2)c1CCN
InChIInChI=1S/C13H21N5O3/c1-9(12(19)17-7-3-4-8-17)18-10(5-6-14)11(15-16-18)13(20)21-2/h9H,3-8,14H2,1-2H3
InChIKeyULYLQASVEYCIHW-UHFFFAOYSA-N
XLogP-0.25
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylate
CID 103113726
methyl 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103118691
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylic acid
CID 62054754
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102645615
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103119141
5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 103119450
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate
CID 103113651
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
5-(difluoromethyl)-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102644445
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103118965

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate (CID 103118473) is methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate is COC(=O)c1nnn(C(C)C(=O)N2CCCC2)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate?
The InChIKey is ULYLQASVEYCIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9(12(19)17-7-3-4-8-17)18-10(5-6-14)11(15-16-18)13(20)21-2/h9H,3-8,14H2,1-2H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 103118473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).