3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid

C13H16N2O3 — CID 84633049

IUPAC3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-14-10-4-2-3-5-11(10)15(8-6-12(14)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeySWIVHDCUZUMYEL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.33
Rot. Bonds3

About 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid

3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84633049) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84633049
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-14-10-4-2-3-5-11(10)15(8-6-12(14)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeySWIVHDCUZUMYEL-UHFFFAOYSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid (CID 84633049) is 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid is CN1C(=O)CCN(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is SWIVHDCUZUMYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-10-4-2-3-5-11(10)15(8-6-12(14)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84633049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).