benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate

C21H24F2N2O4 — CID 14720097

IUPACbenzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate
SMILESCC(=O)NCC(F)(F)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24F2N2O4/c1-15(26)24-14-21(22,23)19(27)18(12-16-8-4-2-5-9-16)25-20(28)29-13-17-10-6-3-7-11-17/h2-11,18-19,27H,12-14H2,1H3,(H,24,26)(H,25,28)
InChIKeyIILPTVRQRJGOOI-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.66
Rot. Bonds9

About benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate

benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate (PubChem CID 14720097) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate
PubChem CID14720097
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Namebenzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate
SMILESCC(=O)NCC(F)(F)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24F2N2O4/c1-15(26)24-14-21(22,23)19(27)18(12-16-8-4-2-5-9-16)25-20(28)29-13-17-10-6-3-7-11-17/h2-11,18-19,27H,12-14H2,1H3,(H,24,26)(H,25,28)
InChIKeyIILPTVRQRJGOOI-UHFFFAOYSA-N
XLogP2.66
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate?
The IUPAC name of benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate (CID 14720097) is benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate?
The canonical SMILES for benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate is CC(=O)NCC(F)(F)C(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate?
The InChIKey is IILPTVRQRJGOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-15(26)24-14-21(22,23)19(27)18(12-16-8-4-2-5-9-16)25-20(28)29-13-17-10-6-3-7-11-17/h2-11,18-19,27H,12-14H2,1H3,(H,24,26)(H,25,28).
What are the key properties of benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate?
benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate has a molecular weight of 406.43 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-acetamido-4,4-difluoro-3-hydroxy-1-phenylpentan-2-yl)carbamate is sourced from PubChem (CID 14720097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).