(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid

C15H18N2O3 — CID 137028464

IUPAC(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid
SMILESCC1=N[C@H](CC(C)C)C(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O3/c1-8(2)6-13-14(18)17-12-7-10(15(19)20)4-5-11(12)9(3)16-13/h4-5,7-8,13H,6H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyCVMUOFKKKPRTRX-CYBMUJFWSA-N
MW274.32 g/mol
LogP2.56
Rot. Bonds3

About (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid

(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 137028464) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid
PubChem CID137028464
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid
SMILESCC1=N[C@H](CC(C)C)C(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O3/c1-8(2)6-13-14(18)17-12-7-10(15(19)20)4-5-11(12)9(3)16-13/h4-5,7-8,13H,6H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyCVMUOFKKKPRTRX-CYBMUJFWSA-N
XLogP2.56
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid (CID 137028464) is (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid is CC1=N[C@H](CC(C)C)C(=O)Nc2cc(C(=O)O)ccc21.
What is the InChIKey of (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is CVMUOFKKKPRTRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-8(2)6-13-14(18)17-12-7-10(15(19)20)4-5-11(12)9(3)16-13/h4-5,7-8,13H,6H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid?
(3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methyl-3-(2-methylpropyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 137028464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).