tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate

C9H16F3NO3 — CID 150203117

IUPACtert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
SMILESCO[C@@H](C(=O)OC(C)(C)C)[C@@H](N)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)5(15-4)6(13)9(10,11)12/h5-6H,13H2,1-4H3/t5-,6-/m1/s1
InChIKeyFPXIEPCVSSBHCK-PHDIDXHHSA-N
MW243.22 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate

tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate (PubChem CID 150203117) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
PubChem CID150203117
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Nametert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
SMILESCO[C@@H](C(=O)OC(C)(C)C)[C@@H](N)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)5(15-4)6(13)9(10,11)12/h5-6H,13H2,1-4H3/t5-,6-/m1/s1
InChIKeyFPXIEPCVSSBHCK-PHDIDXHHSA-N
XLogP1.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150708955
tert-butyl (2S)-3-amino-2-methoxybutanoate
CID 141193665
tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride
CID 44717552
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 170905684
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
carbamic acid;2,2-difluoro-3-methylbutane
CID 161455862
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
ditert-butyl methyl methanetricarboxylate
CID 45278404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate?
The IUPAC name of tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate (CID 150203117) is tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate?
The canonical SMILES for tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate is CO[C@@H](C(=O)OC(C)(C)C)[C@@H](N)C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate?
The InChIKey is FPXIEPCVSSBHCK-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)5(15-4)6(13)9(10,11)12/h5-6H,13H2,1-4H3/t5-,6-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate?
tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate has a molecular weight of 243.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate is sourced from PubChem (CID 150203117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).