2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate

C26H36FNO3 — CID 142616323

IUPAC2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
SMILESCC(C)COC(=O)CCOC(C)(C)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H36FNO3/c1-21(2)20-30-25(29)15-16-31-26(3,4)24(27)19-28(17-22-11-7-5-8-12-22)18-23-13-9-6-10-14-23/h5-14,21,24H,15-20H2,1-4H3
InChIKeyTZCUNVAAEASIBG-UHFFFAOYSA-N
MW429.58 g/mol
LogP5.41
Rot. Bonds13

About 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate

2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate (PubChem CID 142616323) has the molecular formula C26H36FNO3 and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
PubChem CID142616323
Molecular FormulaC26H36FNO3
Molecular Weight429.58 g/mol
Exact Mass429.27
IUPAC Name2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
SMILESCC(C)COC(=O)CCOC(C)(C)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H36FNO3/c1-21(2)20-30-25(29)15-16-31-26(3,4)24(27)19-28(17-22-11-7-5-8-12-22)18-23-13-9-6-10-14-23/h5-14,21,24H,15-20H2,1-4H3
InChIKeyTZCUNVAAEASIBG-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
The IUPAC name of 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate (CID 142616323) is 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
The canonical SMILES for 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate is CC(C)COC(=O)CCOC(C)(C)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
The InChIKey is TZCUNVAAEASIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO3/c1-21(2)20-30-25(29)15-16-31-26(3,4)24(27)19-28(17-22-11-7-5-8-12-22)18-23-13-9-6-10-14-23/h5-14,21,24H,15-20H2,1-4H3.
What are the key properties of 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate has a molecular weight of 429.58 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate is sourced from PubChem (CID 142616323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).