2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid

C13H18N4O3 — CID 115457463

IUPAC2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2CC3CCC2C3)nn1
InChIInChI=1S/C13H18N4O3/c18-12(19)7-17-6-10(15-16-17)5-14-13(20)11-4-8-1-2-9(11)3-8/h6,8-9,11H,1-5,7H2,(H,14,20)(H,18,19)
InChIKeyMMVOTATXTMMHAZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.42
Rot. Bonds5

About 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457463) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115457463
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2CC3CCC2C3)nn1
InChIInChI=1S/C13H18N4O3/c18-12(19)7-17-6-10(15-16-17)5-14-13(20)11-4-8-1-2-9(11)3-8/h6,8-9,11H,1-5,7H2,(H,14,20)(H,18,19)
InChIKeyMMVOTATXTMMHAZ-UHFFFAOYSA-N
XLogP0.42
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-bicyclo[2.2.1]heptanylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458744
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697911
2-[4-[[(2-naphthalen-2-ylcyclopropanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698297
(1S,2R,4S)-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7471796
2-[4-[[(5-methyloxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 114824565
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(1,3-thiazolidine-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115458165
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458139
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 115457463) is 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C2CC3CCC2C3)nn1.
What is the InChIKey of 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is MMVOTATXTMMHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-12(19)7-17-6-10(15-16-17)5-14-13(20)11-4-8-1-2-9(11)3-8/h6,8-9,11H,1-5,7H2,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).