tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate

C18H25F3N2O3 — CID 166557111

IUPACtert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(N)c(O)c(C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(25)23(12-6-4-5-7-12)10-11-8-13(18(19,20)21)15(24)14(22)9-11/h8-9,12,24H,4-7,10,22H2,1-3H3
InChIKeyVIBXPMJCXLQPCE-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate

tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate (PubChem CID 166557111) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate
PubChem CID166557111
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nametert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(N)c(O)c(C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(25)23(12-6-4-5-7-12)10-11-8-13(18(19,20)21)15(24)14(22)9-11/h8-9,12,24H,4-7,10,22H2,1-3H3
InChIKeyVIBXPMJCXLQPCE-UHFFFAOYSA-N
XLogP4.67
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate 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-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate (CID 166557111) is tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(Cc1cc(N)c(O)c(C(F)(F)F)c1)C1CCCC1.
What is the InChIKey of tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate?
The InChIKey is VIBXPMJCXLQPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(25)23(12-6-4-5-7-12)10-11-8-13(18(19,20)21)15(24)14(22)9-11/h8-9,12,24H,4-7,10,22H2,1-3H3.
What are the key properties of tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate?
tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate has a molecular weight of 374.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 166557111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).