ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate

C25H30FNO6 — CID 101123837

IUPACditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1cc(F)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30FNO6/c1-24(2,3)32-21(28)20(22(29)33-25(4,5)6)18-14-17(26)12-13-19(18)27-23(30)31-15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3,(H,27,30)
InChIKeyYSXKIEFRGGTDHN-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.34
Rot. Bonds6

About ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate

ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate (PubChem CID 101123837) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate
PubChem CID101123837
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Nameditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1cc(F)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30FNO6/c1-24(2,3)32-21(28)20(22(29)33-25(4,5)6)18-14-17(26)12-13-19(18)27-23(30)31-15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3,(H,27,30)
InChIKeyYSXKIEFRGGTDHN-UHFFFAOYSA-N
XLogP5.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
benzyl N-(5-fluoro-2-formylphenyl)carbamate
CID 123244128
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
CID 59627868
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
CID 89044930
CID 89044930

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate?
The IUPAC name of ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate (CID 101123837) is ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1cc(F)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate?
The InChIKey is YSXKIEFRGGTDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-24(2,3)32-21(28)20(22(29)33-25(4,5)6)18-14-17(26)12-13-19(18)27-23(30)31-15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3,(H,27,30).
What are the key properties of ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate?
ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate has a molecular weight of 459.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate is sourced from PubChem (CID 101123837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).