tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate

C25H28F3N3O3 — CID 71150356

IUPACtert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1
InChIInChI=1S/C25H28F3N3O3/c1-24(2,3)34-23(32)31-12-10-19(15-31)30-22-20-14-17(6-9-21(20)33-13-11-29-22)16-4-7-18(8-5-16)25(26,27)28/h4-9,14,19H,10-13,15H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyNNWJZCWVZAKMGR-IBGZPJMESA-N
MW475.51 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 71150356) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID71150356
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Nametert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1
InChIInChI=1S/C25H28F3N3O3/c1-24(2,3)34-23(32)31-12-10-19(15-31)30-22-20-14-17(6-9-21(20)33-13-11-29-22)16-4-7-18(8-5-16)25(26,27)28/h4-9,14,19H,10-13,15H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyNNWJZCWVZAKMGR-IBGZPJMESA-N
XLogP5.11
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 118324859
tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine
CID 144504312
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
CID 169259457
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150266
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate (CID 71150356) is tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is NNWJZCWVZAKMGR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-24(2,3)34-23(32)31-12-10-19(15-31)30-22-20-14-17(6-9-21(20)33-13-11-29-22)16-4-7-18(8-5-16)25(26,27)28/h4-9,14,19H,10-13,15H2,1-3H3,(H,29,30)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71150356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).