methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H27F2NO6 — CID 159095924

IUPACmethane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.COC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23F2NO6.CH4/c1-19(2,3)28-18(26)22-13(17(25)27-4)9-11-5-7-12(8-6-11)14(23)10-15(24)16(20)21;/h5-8,13,16H,9-10H2,1-4H3,(H,22,26);1H4
InChIKeyKCQYGHQUHIUWJG-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.34
Rot. Bonds8

About methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159095924) has the molecular formula C20H27F2NO6 and a molecular weight of 415.43 g/mol. Its IUPAC name is methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID159095924
Molecular FormulaC20H27F2NO6
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Namemethane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.COC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23F2NO6.CH4/c1-19(2,3)28-18(26)22-13(17(25)27-4)9-11-5-7-12(8-6-11)14(23)10-15(24)16(20)21;/h5-8,13,16H,9-10H2,1-4H3,(H,22,26);1H4
InChIKeyKCQYGHQUHIUWJG-UHFFFAOYSA-N
XLogP3.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate
CID 88870844
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159095924) is methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C.COC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KCQYGHQUHIUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO6.CH4/c1-19(2,3)28-18(26)22-13(17(25)27-4)9-11-5-7-12(8-6-11)14(23)10-15(24)16(20)21;/h5-8,13,16H,9-10H2,1-4H3,(H,22,26);1H4.
What are the key properties of methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 415.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159095924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).