methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate

C22H28FNO3 — CID 155680636

IUPACmethyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
SMILESCOC(=O)CCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28FNO3/c1-22(2,27-15-14-20(25)26-3)19(23)16-24-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,21,24H,14-16H2,1-3H3
InChIKeyAUDHSNMJLHAUBO-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.06
Rot. Bonds10

About methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate

methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate (PubChem CID 155680636) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
PubChem CID155680636
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Namemethyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
SMILESCOC(=O)CCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28FNO3/c1-22(2,27-15-14-20(25)26-3)19(23)16-24-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,21,24H,14-16H2,1-3H3
InChIKeyAUDHSNMJLHAUBO-UHFFFAOYSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
The IUPAC name of methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate (CID 155680636) is methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate.
What is the SMILES notation for methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
The canonical SMILES for methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate is COC(=O)CCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
The InChIKey is AUDHSNMJLHAUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-22(2,27-15-14-20(25)26-3)19(23)16-24-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,21,24H,14-16H2,1-3H3.
What are the key properties of methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate?
methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate has a molecular weight of 373.47 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate is sourced from PubChem (CID 155680636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).