tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

C16H19F3N2O4 — CID 67076806

IUPACtert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESC[C@H]1Oc2cc(C(F)(F)F)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3N2O4/c1-8-12(21-14(23)25-15(2,3)4)13(22)20-10-6-5-9(16(17,18)19)7-11(10)24-8/h5-8,12H,1-4H3,(H,20,22)(H,21,23)/t8-,12+/m1/s1
InChIKeyPLAIUSPBVAAKJB-PELKAZGASA-N
MW360.33 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 67076806) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
PubChem CID67076806
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Nametert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESC[C@H]1Oc2cc(C(F)(F)F)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3N2O4/c1-8-12(21-14(23)25-15(2,3)4)13(22)20-10-6-5-9(16(17,18)19)7-11(10)24-8/h5-8,12H,1-4H3,(H,20,22)(H,21,23)/t8-,12+/m1/s1
InChIKeyPLAIUSPBVAAKJB-PELKAZGASA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
tert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 123710028
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167556
tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67077020
tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate
CID 158548139
tert-butyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-methyl-6-oxooxan-3-yl]carbamate
CID 130763656
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 132562193
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (CID 67076806) is tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is C[C@H]1Oc2cc(C(F)(F)F)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is PLAIUSPBVAAKJB-PELKAZGASA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-8-12(21-14(23)25-15(2,3)4)13(22)20-10-6-5-9(16(17,18)19)7-11(10)24-8/h5-8,12H,1-4H3,(H,20,22)(H,21,23)/t8-,12+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 360.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 67076806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).