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

C25H28F3N3O3 — CID 118324859

IUPAC(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1C(NC2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)CCN1C(=O)O
InChIInChI=1S/C25H28F3N3O3/c1-24(2,3)21-19(10-12-31(21)23(32)33)30-22-18-14-16(6-9-20(18)34-13-11-29-22)15-4-7-17(8-5-15)25(26,27)28/h4-9,14,19,21H,10-13H2,1-3H3,(H,29,30)(H,32,33)/t19?,21-/m0/s1
InChIKeyAPPWTUWTCAACSQ-QWAKEFERSA-N
MW475.51 g/mol
LogP5.27
Rot. Bonds2

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

(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 118324859) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID118324859
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1C(NC2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)CCN1C(=O)O
InChIInChI=1S/C25H28F3N3O3/c1-24(2,3)21-19(10-12-31(21)23(32)33)30-22-18-14-16(6-9-20(18)34-13-11-29-22)15-4-7-17(8-5-15)25(26,27)28/h4-9,14,19,21H,10-13H2,1-3H3,(H,29,30)(H,32,33)/t19?,21-/m0/s1
InChIKeyAPPWTUWTCAACSQ-QWAKEFERSA-N
XLogP5.27
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid (CID 118324859) is (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@H]1C(NC2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)CCN1C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is APPWTUWTCAACSQ-QWAKEFERSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-24(2,3)21-19(10-12-31(21)23(32)33)30-22-18-14-16(6-9-20(18)34-13-11-29-22)15-4-7-17(8-5-15)25(26,27)28/h4-9,14,19,21H,10-13H2,1-3H3,(H,29,30)(H,32,33)/t19?,21-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid?
(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).