methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate

C13H20N4O3 — CID 166260928

IUPACmethyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ncn(C)n2)CCCC1(C)C
InChIInChI=1S/C13H20N4O3/c1-12(2)6-5-7-13(12,11(19)20-4)15-10(18)9-14-8-17(3)16-9/h8H,5-7H2,1-4H3,(H,15,18)
InChIKeyXUQQYHAZHQXQKI-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.67
Rot. Bonds3

About methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate

methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate (PubChem CID 166260928) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate
PubChem CID166260928
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ncn(C)n2)CCCC1(C)C
InChIInChI=1S/C13H20N4O3/c1-12(2)6-5-7-13(12,11(19)20-4)15-10(18)9-14-8-17(3)16-9/h8H,5-7H2,1-4H3,(H,15,18)
InChIKeyXUQQYHAZHQXQKI-UHFFFAOYSA-N
XLogP0.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate (CID 166260928) is methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2ncn(C)n2)CCCC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate?
The InChIKey is XUQQYHAZHQXQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-12(2)6-5-7-13(12,11(19)20-4)15-10(18)9-14-8-17(3)16-9/h8H,5-7H2,1-4H3,(H,15,18).
What are the key properties of methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate?
methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-1-[(1-methyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 166260928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).