methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate

C12H18F3NO4 — CID 146168942

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-7(12(13,14)15)6-8(9(17)19-5)16-10(18)20-11(2,3)4/h8H,1,6H2,2-5H3,(H,16,18)/t8-/m0/s1
InChIKeyBVIKNKAXXZKKGQ-QMMMGPOBSA-N
MW297.27 g/mol
LogP2.56
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate (PubChem CID 146168942) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate
PubChem CID146168942
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-7(12(13,14)15)6-8(9(17)19-5)16-10(18)20-11(2,3)4/h8H,1,6H2,2-5H3,(H,16,18)/t8-/m0/s1
InChIKeyBVIKNKAXXZKKGQ-QMMMGPOBSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)-4-methylpent-4-enoic acid
CID 2755921
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)pent-4-enoate
CID 170916380
methyl (2S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 124634839
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
Ethyl 3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 9971620
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419536
Methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 58801250
(S)-methyl 2-((tert-butoxycarbonyl)amino)-4,4-difluoropentanoate
CID 86710404
(S)-methyl 2-((tert-butoxycarbonyl)amino)-5,5-difluoropent-4-enoate
CID 86710444

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate (CID 146168942) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate?
The InChIKey is BVIKNKAXXZKKGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-7(12(13,14)15)6-8(9(17)19-5)16-10(18)20-11(2,3)4/h8H,1,6H2,2-5H3,(H,16,18)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate has a molecular weight of 297.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 146168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).