tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate

C21H23N2O3+ — CID 54033420

IUPACtert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1c2ccccc2C(c2ccccc2)=CC[N+]1=O
InChIInChI=1S/C21H23N2O3/c1-21(2,3)26-20(24)15-22-19-12-8-7-11-18(19)17(13-14-23(22)25)16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/q+1
InChIKeyOPNBWEKZSGPWQE-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate

tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate (PubChem CID 54033420) has the molecular formula C21H23N2O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate
PubChem CID54033420
Molecular FormulaC21H23N2O3+
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1c2ccccc2C(c2ccccc2)=CC[N+]1=O
InChIInChI=1S/C21H23N2O3/c1-21(2,3)26-20(24)15-22-19-12-8-7-11-18(19)17(13-14-23(22)25)16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/q+1
InChIKeyOPNBWEKZSGPWQE-UHFFFAOYSA-N
XLogP3.97
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate (CID 54033420) is tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate is CC(C)(C)OC(=O)CN1c2ccccc2C(c2ccccc2)=CC[N+]1=O.
What is the InChIKey of tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate?
The InChIKey is OPNBWEKZSGPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O3/c1-21(2,3)26-20(24)15-22-19-12-8-7-11-18(19)17(13-14-23(22)25)16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate?
tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate has a molecular weight of 351.43 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate is sourced from PubChem (CID 54033420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).