tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

C15H21FN2O2 — CID 95757300

IUPACtert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CNc2cc(F)ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21FN2O2/c1-10-8-17-13-7-12(16)6-5-11(13)9-18(10)14(19)20-15(2,3)4/h5-7,10,17H,8-9H2,1-4H3/t10-/m1/s1
InChIKeyWEASZJJMWCMTES-SNVBAGLBSA-N
MW280.34 g/mol
LogP3.38
Rot. Bonds

About tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (PubChem CID 95757300) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
PubChem CID95757300
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CNc2cc(F)ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21FN2O2/c1-10-8-17-13-7-12(16)6-5-11(13)9-18(10)14(19)20-15(2,3)4/h5-7,10,17H,8-9H2,1-4H3/t10-/m1/s1
InChIKeyWEASZJJMWCMTES-SNVBAGLBSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757305
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl 7-fluorospiro[2,4-dihydro-1H-quinoline-3,4'-piperidine]-1'-carboxylate
CID 66570818
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl (6S)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 154631016
tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756491
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
CID 150751813
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (CID 95757300) is tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is C[C@@H]1CNc2cc(F)ccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The InChIKey is WEASZJJMWCMTES-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-10-8-17-13-7-12(16)6-5-11(13)9-18(10)14(19)20-15(2,3)4/h5-7,10,17H,8-9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 95757300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).