methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate

C9H14N4O2 — CID 59640741

IUPACmethyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cn1cc(C2CC2)nn1
InChIInChI=1S/C9H14N4O2/c1-15-9(14)7(10)4-13-5-8(11-12-13)6-2-3-6/h5-7H,2-4,10H2,1H3/t7-/m0/s1
InChIKeyIAFBDOUZOXRAKZ-ZETCQYMHSA-N
MW210.24 g/mol
LogP-0.34
Rot. Bonds4

About methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate

methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate (PubChem CID 59640741) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate
PubChem CID59640741
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Namemethyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cn1cc(C2CC2)nn1
InChIInChI=1S/C9H14N4O2/c1-15-9(14)7(10)4-13-5-8(11-12-13)6-2-3-6/h5-7H,2-4,10H2,1H3/t7-/m0/s1
InChIKeyIAFBDOUZOXRAKZ-ZETCQYMHSA-N
XLogP-0.34
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.34
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-3-(4-cyclopropyltriazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate (CID 59640741) is methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate is COC(=O)[C@@H](N)Cn1cc(C2CC2)nn1.
What is the InChIKey of methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate?
The InChIKey is IAFBDOUZOXRAKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-15-9(14)7(10)4-13-5-8(11-12-13)6-2-3-6/h5-7H,2-4,10H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate?
methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate has a molecular weight of 210.24 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate is sourced from PubChem (CID 59640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).