dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate

C15H17F2NO6 — CID 56926837

IUPACdimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
SMILESCOC(=O)C(CC(F)(F)C(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17F2NO6/c1-22-12(19)11(8-15(16,17)13(20)23-2)18-14(21)24-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,18,21)
InChIKeyMDXIOIAALZBYMM-UHFFFAOYSA-N
MW345.30 g/mol
LogP1.65
Rot. Bonds7

About dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate

dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 56926837) has the molecular formula C15H17F2NO6 and a molecular weight of 345.30 g/mol. Its IUPAC name is dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID56926837
Molecular FormulaC15H17F2NO6
Molecular Weight345.30 g/mol
Exact Mass345.10
IUPAC Namedimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
SMILESCOC(=O)C(CC(F)(F)C(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17F2NO6/c1-22-12(19)11(8-15(16,17)13(20)23-2)18-14(21)24-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,18,21)
InChIKeyMDXIOIAALZBYMM-UHFFFAOYSA-N
XLogP1.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
CID 58350203
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate (CID 56926837) is dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate is COC(=O)C(CC(F)(F)C(=O)OC)NC(=O)OCc1ccccc1.
What is the InChIKey of dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is MDXIOIAALZBYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO6/c1-22-12(19)11(8-15(16,17)13(20)23-2)18-14(21)24-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,18,21).
What are the key properties of dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 345.30 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 56926837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).