3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid

C12H15N5O3 — CID 159654122

IUPAC3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid
SMILESCN1C(=O)N2CC(n3cc(CCC(=O)O)nn3)=CC1C2
InChIInChI=1S/C12H15N5O3/c1-15-9-4-10(7-16(6-9)12(15)20)17-5-8(13-14-17)2-3-11(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyRBGMWTYFEGEADX-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.11
Rot. Bonds4

About 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid

3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid (PubChem CID 159654122) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid
PubChem CID159654122
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid
SMILESCN1C(=O)N2CC(n3cc(CCC(=O)O)nn3)=CC1C2
InChIInChI=1S/C12H15N5O3/c1-15-9-4-10(7-16(6-9)12(15)20)17-5-8(13-14-17)2-3-11(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyRBGMWTYFEGEADX-UHFFFAOYSA-N
XLogP-0.11
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid (CID 159654122) is 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid is CN1C(=O)N2CC(n3cc(CCC(=O)O)nn3)=CC1C2.
What is the InChIKey of 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid?
The InChIKey is RBGMWTYFEGEADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-15-9-4-10(7-16(6-9)12(15)20)17-5-8(13-14-17)2-3-11(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid?
3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 159654122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).