tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate

C27H36F2N2O6 — CID 171079308

IUPACtert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate
SMILESCOC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H36F2N2O6/c1-18(23(33)35-7)15-20-9-8-10-21(16-20)26(6,24(34)37-25(3,4)5)12-13-27(28,29)17-36-22-11-14-31(30-22)19(2)32/h8-11,14,16,18H,12-13,15,17H2,1-7H3/t18-,26?/m1/s1
InChIKeyMNMBRNXCOCVQDT-QOBPCVTDSA-N
MW522.59 g/mol
LogP4.99
Rot. Bonds11

About tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate

tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate (PubChem CID 171079308) has the molecular formula C27H36F2N2O6 and a molecular weight of 522.59 g/mol. Its IUPAC name is tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate
PubChem CID171079308
Molecular FormulaC27H36F2N2O6
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Nametert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate
SMILESCOC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H36F2N2O6/c1-18(23(33)35-7)15-20-9-8-10-21(16-20)26(6,24(34)37-25(3,4)5)12-13-27(28,29)17-36-22-11-14-31(30-22)19(2)32/h8-11,14,16,18H,12-13,15,17H2,1-7H3/t18-,26?/m1/s1
InChIKeyMNMBRNXCOCVQDT-QOBPCVTDSA-N
XLogP4.99
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate?
The IUPAC name of tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate (CID 171079308) is tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate.
What is the SMILES notation for tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate?
The canonical SMILES for tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate is COC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate?
The InChIKey is MNMBRNXCOCVQDT-QOBPCVTDSA-N. The full InChI is InChI=1S/C27H36F2N2O6/c1-18(23(33)35-7)15-20-9-8-10-21(16-20)26(6,24(34)37-25(3,4)5)12-13-27(28,29)17-36-22-11-14-31(30-22)19(2)32/h8-11,14,16,18H,12-13,15,17H2,1-7H3/t18-,26?/m1/s1.
What are the key properties of tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate?
tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate has a molecular weight of 522.59 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoate is sourced from PubChem (CID 171079308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).