methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate

C12H20N4O2 — CID 124621999

IUPACmethyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ncnn1C)C1CCC1
InChIInChI=1S/C12H20N4O2/c1-9(12(17)18-3)16(10-5-4-6-10)7-11-13-8-14-15(11)2/h8-10H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyQPKNNAJGZBEHOU-VIFPVBQESA-N
MW252.32 g/mol
LogP0.73
Rot. Bonds5

About methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate

methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate (PubChem CID 124621999) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate
PubChem CID124621999
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ncnn1C)C1CCC1
InChIInChI=1S/C12H20N4O2/c1-9(12(17)18-3)16(10-5-4-6-10)7-11-13-8-14-15(11)2/h8-10H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyQPKNNAJGZBEHOU-VIFPVBQESA-N
XLogP0.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate (CID 124621999) is methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate is COC(=O)[C@H](C)N(Cc1ncnn1C)C1CCC1.
What is the InChIKey of methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate?
The InChIKey is QPKNNAJGZBEHOU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(12(17)18-3)16(10-5-4-6-10)7-11-13-8-14-15(11)2/h8-10H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate?
methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate has a molecular weight of 252.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclobutyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propanoate is sourced from PubChem (CID 124621999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).