tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate

C25H31F3N2O5 — CID 87260835

IUPACtert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)NOCc1ccccc1)[C@@H](CO)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O5/c1-24(2,3)35-23(33)30(13-12-22(32)29-34-17-18-8-5-4-6-9-18)21(16-31)15-19-10-7-11-20(14-19)25(26,27)28/h4-11,14,21,31H,12-13,15-17H2,1-3H3,(H,29,32)/t21-/m1/s1
InChIKeyZJZNJPIGEKLPJX-OAQYLSRUSA-N
MW496.53 g/mol
LogP4.48
Rot. Bonds10

About tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate

tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate (PubChem CID 87260835) has the molecular formula C25H31F3N2O5 and a molecular weight of 496.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
PubChem CID87260835
Molecular FormulaC25H31F3N2O5
Molecular Weight496.53 g/mol
Exact Mass496.22
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)NOCc1ccccc1)[C@@H](CO)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O5/c1-24(2,3)35-23(33)30(13-12-22(32)29-34-17-18-8-5-4-6-9-18)21(16-31)15-19-10-7-11-20(14-19)25(26,27)28/h4-11,14,21,31H,12-13,15-17H2,1-3H3,(H,29,32)/t21-/m1/s1
InChIKeyZJZNJPIGEKLPJX-OAQYLSRUSA-N
XLogP4.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate (CID 87260835) is tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCC(=O)NOCc1ccccc1)[C@@H](CO)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
The InChIKey is ZJZNJPIGEKLPJX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31F3N2O5/c1-24(2,3)35-23(33)30(13-12-22(32)29-34-17-18-8-5-4-6-9-18)21(16-31)15-19-10-7-11-20(14-19)25(26,27)28/h4-11,14,21,31H,12-13,15-17H2,1-3H3,(H,29,32)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate has a molecular weight of 496.53 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate is sourced from PubChem (CID 87260835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).