methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate

C12H20N4O2 — CID 106489512

IUPACmethyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate
SMILESCCn1ncnc1CC(CN)(C(=O)OC)C1CC1
InChIInChI=1S/C12H20N4O2/c1-3-16-10(14-8-15-16)6-12(7-13,9-4-5-9)11(17)18-2/h8-9H,3-7,13H2,1-2H3
InChIKeyCQNPNTQNMUVZEF-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.37
Rot. Bonds6

About methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate

methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate (PubChem CID 106489512) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate
PubChem CID106489512
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate
SMILESCCn1ncnc1CC(CN)(C(=O)OC)C1CC1
InChIInChI=1S/C12H20N4O2/c1-3-16-10(14-8-15-16)6-12(7-13,9-4-5-9)11(17)18-2/h8-9H,3-7,13H2,1-2H3
InChIKeyCQNPNTQNMUVZEF-UHFFFAOYSA-N
XLogP0.37
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 106489590
ethyl 2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentanoate
CID 106488249
[1-cycloheptyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105318460
2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105111466
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbut-3-en-1-amine
CID 102640345
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methoxy-5-methylphenyl)propanoate
CID 106489483
methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate
CID 106489495
methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate
CID 113331160
methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
CID 106489509
[1-(2-ethyl-1,2,4-triazol-3-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]hydrazine
CID 105318623
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
CID 106489481

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate (CID 106489512) is methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate is CCn1ncnc1CC(CN)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is CQNPNTQNMUVZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-16-10(14-8-15-16)6-12(7-13,9-4-5-9)11(17)18-2/h8-9H,3-7,13H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate?
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 252.32 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 106489512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).