tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate

C16H20N2O3 — CID 137028459

IUPACtert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@@H](C)C(=O)Nc2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C16H20N2O3/c1-9-12-7-6-11(15(20)21-16(3,4)5)8-13(12)18-14(19)10(2)17-9/h6-8,10H,1-5H3,(H,18,19)/t10-/m0/s1
InChIKeyIVCXAGJLWIMOIY-JTQLQIEISA-N
MW288.35 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate

tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate (PubChem CID 137028459) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate
PubChem CID137028459
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@@H](C)C(=O)Nc2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C16H20N2O3/c1-9-12-7-6-11(15(20)21-16(3,4)5)8-13(12)18-14(19)10(2)17-9/h6-8,10H,1-5H3,(H,18,19)/t10-/m0/s1
InChIKeyIVCXAGJLWIMOIY-JTQLQIEISA-N
XLogP2.79
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate?
The IUPAC name of tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate (CID 137028459) is tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate?
The canonical SMILES for tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate is CC1=N[C@@H](C)C(=O)Nc2cc(C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate?
The InChIKey is IVCXAGJLWIMOIY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-12-7-6-11(15(20)21-16(3,4)5)8-13(12)18-14(19)10(2)17-9/h6-8,10H,1-5H3,(H,18,19)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate?
tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3,5-dimethyl-2-oxo-1,3-dihydro-1,4-benzodiazepine-8-carboxylate is sourced from PubChem (CID 137028459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).