tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol

C16H21F3N2O5 — CID 145268921

IUPACtert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
SMILESCC(C)(C)OC(=O)N1CCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C9H17NO2.C7H4F3NO3/c1-9(2,3)12-8(11)10-6-4-5-7-10;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h4-7H2,1-3H3;1-3,12H
InChIKeyCDLNSJXOSXAGJM-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.34
Rot. Bonds1

About tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol

tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol (PubChem CID 145268921) has the molecular formula C16H21F3N2O5 and a molecular weight of 378.35 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
PubChem CID145268921
Molecular FormulaC16H21F3N2O5
Molecular Weight378.35 g/mol
Exact Mass378.14
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
SMILESCC(C)(C)OC(=O)N1CCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C9H17NO2.C7H4F3NO3/c1-9(2,3)12-8(11)10-6-4-5-7-10;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h4-7H2,1-3H3;1-3,12H
InChIKeyCDLNSJXOSXAGJM-UHFFFAOYSA-N
XLogP4.34
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
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CID 135198671
4-[2-[4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]phenyl]propan-2-yl]-2-nitrophenol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol (CID 145268921) is tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol is CC(C)(C)OC(=O)N1CCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol?
The InChIKey is CDLNSJXOSXAGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H4F3NO3/c1-9(2,3)12-8(11)10-6-4-5-7-10;8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h4-7H2,1-3H3;1-3,12H.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol?
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol has a molecular weight of 378.35 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol is sourced from PubChem (CID 145268921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).