tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate

C26H32FNO5 — CID 59671630

IUPACtert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)OC(C)(C)C)cc(F)c1C
InChIInChI=1S/C26H32FNO5/c1-15-19(12-17(13-21(15)27)23(30)33-26(5,6)7)18-10-9-16(11-20(18)24(31)32-8)22(29)28-14-25(2,3)4/h9-13H,14H2,1-8H3,(H,28,29)
InChIKeyNDLSJBMJHRMWAX-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate

tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate (PubChem CID 59671630) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate
PubChem CID59671630
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Nametert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)OC(C)(C)C)cc(F)c1C
InChIInChI=1S/C26H32FNO5/c1-15-19(12-17(13-21(15)27)23(30)33-26(5,6)7)18-10-9-16(11-20(18)24(31)32-8)22(29)28-14-25(2,3)4/h9-13H,14H2,1-8H3,(H,28,29)
InChIKeyNDLSJBMJHRMWAX-UHFFFAOYSA-N
XLogP5.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
The IUPAC name of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate (CID 59671630) is tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate.
What is the SMILES notation for tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
The canonical SMILES for tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate is COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)OC(C)(C)C)cc(F)c1C.
What is the InChIKey of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
The InChIKey is NDLSJBMJHRMWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-15-19(12-17(13-21(15)27)23(30)33-26(5,6)7)18-10-9-16(11-20(18)24(31)32-8)22(29)28-14-25(2,3)4/h9-13H,14H2,1-8H3,(H,28,29).
What are the key properties of tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate has a molecular weight of 457.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 59671630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).