methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate

C16H21N3O5 — CID 21201838

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
SMILESCOC(=O)N1CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C16H21N3O5/c1-16(2,3)24-14(21)18-11-9-19(15(22)23-4)12-8-6-5-7-10(12)17-13(11)20/h5-8,11H,9H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyCDYCXIIKSIUXCC-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.10
Rot. Bonds1

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate (PubChem CID 21201838) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
PubChem CID21201838
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
SMILESCOC(=O)N1CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C16H21N3O5/c1-16(2,3)24-14(21)18-11-9-19(15(22)23-4)12-8-6-5-7-10(12)17-13(11)20/h5-8,11H,9H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyCDYCXIIKSIUXCC-UHFFFAOYSA-N
XLogP2.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate (CID 21201838) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate is COC(=O)N1CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The InChIKey is CDYCXIIKSIUXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-16(2,3)24-14(21)18-11-9-19(15(22)23-4)12-8-6-5-7-10(12)17-13(11)20/h5-8,11H,9H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate is sourced from PubChem (CID 21201838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).