tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate

C22H26N2O4 — CID 11463195

IUPACtert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N([C@@H](CO)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-14-20(26)23(13-17-11-7-8-12-18(17)24)19(15-25)16-9-5-4-6-10-16/h4-12,19,25H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyKCJQNPCVGBRRNL-IBGZPJMESA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate

tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate (PubChem CID 11463195) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
PubChem CID11463195
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N([C@@H](CO)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-14-20(26)23(13-17-11-7-8-12-18(17)24)19(15-25)16-9-5-4-6-10-16/h4-12,19,25H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyKCJQNPCVGBRRNL-IBGZPJMESA-N
XLogP3.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
CID 11774542
2-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylethanol
CID 155093221
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl (6S)-3-[(4S)-3-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145440392
tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415022
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
CID 22238030
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
CID 15780234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate (CID 11463195) is tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N([C@@H](CO)c2ccccc2)Cc2ccccc21.
What is the InChIKey of tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
The InChIKey is KCJQNPCVGBRRNL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-14-20(26)23(13-17-11-7-8-12-18(17)24)19(15-25)16-9-5-4-6-10-16/h4-12,19,25H,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 11463195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).