methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate

C8H12N4O2 — CID 59275119

IUPACmethyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate
SMILESCOC(=O)[C@@H](N)n1cc(C2CC2)nn1
InChIInChI=1S/C8H12N4O2/c1-14-8(13)7(9)12-4-6(10-11-12)5-2-3-5/h4-5,7H,2-3,9H2,1H3/t7-/m0/s1
InChIKeyYNKDCWULRIHERF-ZETCQYMHSA-N
MW196.21 g/mol
LogP-0.21
Rot. Bonds3

About methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate

methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate (PubChem CID 59275119) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate
PubChem CID59275119
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namemethyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate
SMILESCOC(=O)[C@@H](N)n1cc(C2CC2)nn1
InChIInChI=1S/C8H12N4O2/c1-14-8(13)7(9)12-4-6(10-11-12)5-2-3-5/h4-5,7H,2-3,9H2,1H3/t7-/m0/s1
InChIKeyYNKDCWULRIHERF-ZETCQYMHSA-N
XLogP-0.21
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate (CID 59275119) is methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate is COC(=O)[C@@H](N)n1cc(C2CC2)nn1.
What is the InChIKey of methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate?
The InChIKey is YNKDCWULRIHERF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-14-8(13)7(9)12-4-6(10-11-12)5-2-3-5/h4-5,7H,2-3,9H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate?
methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate has a molecular weight of 196.21 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(4-cyclopropyltriazol-1-yl)acetate is sourced from PubChem (CID 59275119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).