tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate

C9H17F3N2O2 — CID 130681792

IUPACtert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(N)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-5(6(13)9(10,11)12)14-7(15)16-8(2,3)4/h5-6H,13H2,1-4H3,(H,14,15)
InChIKeyUNVVVXVOYSRNCF-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate

tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 130681792) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID130681792
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Nametert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(N)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-5(6(13)9(10,11)12)14-7(15)16-8(2,3)4/h5-6H,13H2,1-4H3,(H,14,15)
InChIKeyUNVVVXVOYSRNCF-UHFFFAOYSA-N
XLogP1.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71435357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate (CID 130681792) is tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate is CC(NC(=O)OC(C)(C)C)C(N)C(F)(F)F.
What is the InChIKey of tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is UNVVVXVOYSRNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-5(6(13)9(10,11)12)14-7(15)16-8(2,3)4/h5-6H,13H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate?
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 242.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 130681792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).