tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate

C22H25ClN2O3 — CID 134846448

IUPACtert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C(=O)N(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C22H25ClN2O3/c1-22(2,3)28-21(27)25-17(13-23)15-24(14-16-9-5-4-6-10-16)20(26)18-11-7-8-12-19(18)25/h4-12,17H,13-15H2,1-3H3/t17-/m0/s1
InChIKeyVIDXWONTWKZIAV-KRWDZBQOSA-N
MW400.91 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate

tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate (PubChem CID 134846448) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
PubChem CID134846448
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Nametert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C(=O)N(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C22H25ClN2O3/c1-22(2,3)28-21(27)25-17(13-23)15-24(14-16-9-5-4-6-10-16)20(26)18-11-7-8-12-19(18)25/h4-12,17H,13-15H2,1-3H3/t17-/m0/s1
InChIKeyVIDXWONTWKZIAV-KRWDZBQOSA-N
XLogP4.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate (CID 134846448) is tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2C(=O)N(Cc2ccccc2)C[C@@H]1CCl.
What is the InChIKey of tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?
The InChIKey is VIDXWONTWKZIAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-22(2,3)28-21(27)25-17(13-23)15-24(14-16-9-5-4-6-10-16)20(26)18-11-7-8-12-19(18)25/h4-12,17H,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?
tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 134846448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).