methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate

C15H25F2NO5 — CID 100952655

IUPACmethyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)C(=O)CC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-13(2,3)8-9(19)15(16,17)10(11(20)22-7)18-12(21)23-14(4,5)6/h10H,8H2,1-7H3,(H,18,21)
InChIKeyGXBHYFSAPAFEGU-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.69
Rot. Bonds5

About methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate

methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate (PubChem CID 100952655) has the molecular formula C15H25F2NO5 and a molecular weight of 337.36 g/mol. Its IUPAC name is methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
PubChem CID100952655
Molecular FormulaC15H25F2NO5
Molecular Weight337.36 g/mol
Exact Mass337.17
IUPAC Namemethyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)C(=O)CC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-13(2,3)8-9(19)15(16,17)10(11(20)22-7)18-12(21)23-14(4,5)6/h10H,8H2,1-7H3,(H,18,21)
InChIKeyGXBHYFSAPAFEGU-UHFFFAOYSA-N
XLogP2.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134863080
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-[(2R)-3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 21309305
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 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
CID 5461791
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
The IUPAC name of methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate (CID 100952655) is methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate.
What is the SMILES notation for methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
The canonical SMILES for methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)C(=O)CC(C)(C)C.
What is the InChIKey of methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
The InChIKey is GXBHYFSAPAFEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO5/c1-13(2,3)8-9(19)15(16,17)10(11(20)22-7)18-12(21)23-14(4,5)6/h10H,8H2,1-7H3,(H,18,21).
What are the key properties of methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate has a molecular weight of 337.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate is sourced from PubChem (CID 100952655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).