tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate

C15H21F3N2O2 — CID 162549928

IUPACtert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(C)(N)C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-13(2,3)22-12(21)20(14(4,19)15(16,17)18)10-11-8-6-5-7-9-11/h5-9H,10,19H2,1-4H3
InChIKeySEQGHVFGTKKVRN-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate

tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate (PubChem CID 162549928) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
PubChem CID162549928
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(C)(N)C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-13(2,3)22-12(21)20(14(4,19)15(16,17)18)10-11-8-6-5-7-9-11/h5-9H,10,19H2,1-4H3
InChIKeySEQGHVFGTKKVRN-UHFFFAOYSA-N
XLogP3.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
CID 158654393
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 54012842
tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
CID 139793833
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate?
The IUPAC name of tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate (CID 162549928) is tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)(N)C(F)(F)F.
What is the InChIKey of tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate?
The InChIKey is SEQGHVFGTKKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-13(2,3)22-12(21)20(14(4,19)15(16,17)18)10-11-8-6-5-7-9-11/h5-9H,10,19H2,1-4H3.
What are the key properties of tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate?
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate has a molecular weight of 318.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate is sourced from PubChem (CID 162549928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).