2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate

C14H22N4O3 — CID 103113293

IUPAC2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CC(=O)NCC1CC1
InChIInChI=1S/C14H22N4O3/c1-9(2)8-21-14(20)13-10(3)18(17-16-13)7-12(19)15-6-11-4-5-11/h9,11H,4-8H2,1-3H3,(H,15,19)
InChIKeyCPDRQRIQMLKOTM-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.93
Rot. Bonds7

About 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate

2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate (PubChem CID 103113293) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
PubChem CID103113293
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1CC(=O)NCC1CC1
InChIInChI=1S/C14H22N4O3/c1-9(2)8-21-14(20)13-10(3)18(17-16-13)7-12(19)15-6-11-4-5-11/h9,11H,4-8H2,1-3H3,(H,15,19)
InChIKeyCPDRQRIQMLKOTM-UHFFFAOYSA-N
XLogP0.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate (CID 103113293) is 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1CC(=O)NCC1CC1.
What is the InChIKey of 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The InChIKey is CPDRQRIQMLKOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)8-21-14(20)13-10(3)18(17-16-13)7-12(19)15-6-11-4-5-11/h9,11H,4-8H2,1-3H3,(H,15,19).
What are the key properties of 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103113293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).