tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C16H23F3N2O2 — CID 71039360

IUPACtert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O2/c1-15(2,3)23-14(22)21-13(8-9-20)10-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10,20H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyOVIBMMCXVXEQLN-CYBMUJFWSA-N
MW332.37 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 71039360) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
PubChem CID71039360
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O2/c1-15(2,3)23-14(22)21-13(8-9-20)10-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10,20H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyOVIBMMCXVXEQLN-CYBMUJFWSA-N
XLogP3.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 71039360) is tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCN)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The InChIKey is OVIBMMCXVXEQLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-15(2,3)23-14(22)21-13(8-9-20)10-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10,20H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 332.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 71039360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).