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

C10H16F3NO5 — CID 131841417

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

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

methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 131841417) has the molecular formula C10H16F3NO5 and a molecular weight of 287.23 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID131841417
Molecular FormulaC10H16F3NO5
Molecular Weight287.23 g/mol
Exact Mass287.10
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C10H16F3NO5/c1-9(2,3)19-8(17)14-5(7(16)18-4)6(15)10(11,12)13/h5-6,15H,1-4H3,(H,14,17)
InChIKeyXKWXYZWRNZYWOX-UHFFFAOYSA-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 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
methyl 3-fluoro-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 75152414
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
methyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylpent-4-enoate
CID 101221457
1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 11133712

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 131841417) is methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(O)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XKWXYZWRNZYWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5/c1-9(2,3)19-8(17)14-5(7(16)18-4)6(15)10(11,12)13/h5-6,15H,1-4H3,(H,14,17).
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4,4,4-trifluoro-3-hydroxy-2-[(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 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 131841417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).