tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

C15H19F3N2O4 — CID 11336983

IUPACtert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESC[C@@H]([C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)[N+](=O)[O-]
InChIInChI=1S/C15H19F3N2O4/c1-9(20(22)23)12(19-13(21)24-14(2,3)4)10-5-7-11(8-6-10)15(16,17)18/h5-9,12H,1-4H3,(H,19,21)/t9-,12-/m0/s1
InChIKeyZOEKUOZRCXAATM-CABZTGNLSA-N
MW348.32 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 11336983) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID11336983
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Nametert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESC[C@@H]([C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)[N+](=O)[O-]
InChIInChI=1S/C15H19F3N2O4/c1-9(20(22)23)12(19-13(21)24-14(2,3)4)10-5-7-11(8-6-10)15(16,17)18/h5-9,12H,1-4H3,(H,19,21)/t9-,12-/m0/s1
InChIKeyZOEKUOZRCXAATM-CABZTGNLSA-N
XLogP3.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 11336983) is tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is C[C@@H]([C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is ZOEKUOZRCXAATM-CABZTGNLSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-9(20(22)23)12(19-13(21)24-14(2,3)4)10-5-7-11(8-6-10)15(16,17)18/h5-9,12H,1-4H3,(H,19,21)/t9-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 348.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 11336983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).