methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H16F3NO5 — CID 134857565

IUPACmethyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H16F3NO5/c1-9(2,3)19-8(17)14-6(10(11,12)13)5(15)7(16)18-4/h5-6,15H,1-4H3,(H,14,17)/t5-,6+/m0/s1
InChIKeyGOCJRPHWAAOGLN-NTSWFWBYSA-N
MW287.23 g/mol
LogP0.98
Rot. Bonds3

About methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134857565) has the molecular formula C10H16F3NO5 and a molecular weight of 287.23 g/mol. Its IUPAC name is methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID134857565
Molecular FormulaC10H16F3NO5
Molecular Weight287.23 g/mol
Exact Mass287.10
IUPAC Namemethyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H16F3NO5/c1-9(2,3)19-8(17)14-6(10(11,12)13)5(15)7(16)18-4/h5-6,15H,1-4H3,(H,14,17)/t5-,6+/m0/s1
InChIKeyGOCJRPHWAAOGLN-NTSWFWBYSA-N
XLogP0.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134863080

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134857565) is methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GOCJRPHWAAOGLN-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H16F3NO5/c1-9(2,3)19-8(17)14-6(10(11,12)13)5(15)7(16)18-4/h5-6,15H,1-4H3,(H,14,17)/t5-,6+/m0/s1.
What are the key properties of methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 287.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134857565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).