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

C25H30N2O4 — CID 11774542

IUPACtert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
SMILESC=CC[C@@H]1C(=O)N([C@@H](CO)c2ccccc2)Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-5-11-21-23(29)26(22(17-28)18-12-7-6-8-13-18)16-19-14-9-10-15-20(19)27(21)24(30)31-25(2,3)4/h5-10,12-15,21-22,28H,1,11,16-17H2,2-4H3/t21-,22+/m1/s1
InChIKeyZYLJMDDWOBKAAY-YADHBBJMSA-N
MW422.53 g/mol
LogP4.45
Rot. Bonds5

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

tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate (PubChem CID 11774542) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
PubChem CID11774542
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
SMILESC=CC[C@@H]1C(=O)N([C@@H](CO)c2ccccc2)Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-5-11-21-23(29)26(22(17-28)18-12-7-6-8-13-18)16-19-14-9-10-15-20(19)27(21)24(30)31-25(2,3)4/h5-10,12-15,21-22,28H,1,11,16-17H2,2-4H3/t21-,22+/m1/s1
InChIKeyZYLJMDDWOBKAAY-YADHBBJMSA-N
XLogP4.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-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-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
CID 11463195
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
(2S)-2-[(2R,5S)-2-methyl-5-prop-2-enylpyrrolidin-1-yl]-2-phenylethanol
CID 10776787
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
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 (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479041
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate is C=CC[C@@H]1C(=O)N([C@@H](CO)c2ccccc2)Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
The InChIKey is ZYLJMDDWOBKAAY-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-11-21-23(29)26(22(17-28)18-12-7-6-8-13-18)16-19-14-9-10-15-20(19)27(21)24(30)31-25(2,3)4/h5-10,12-15,21-22,28H,1,11,16-17H2,2-4H3/t21-,22+/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate?
tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 11774542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).