benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate

C24H22FNO3 — CID 58510282

IUPACbenzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate
SMILESCC(=O)[C@@](Cc1ccc(F)cc1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H22FNO3/c1-18(27)24(21-10-6-3-7-11-21,16-19-12-14-22(25)15-13-19)26-23(28)29-17-20-8-4-2-5-9-20/h2-15H,16-17H2,1H3,(H,26,28)/t24-/m1/s1
InChIKeyWJCZKVJCKWEBFT-XMMPIXPASA-N
MW391.44 g/mol
LogP4.78
Rot. Bonds7

About benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate

benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate (PubChem CID 58510282) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate
PubChem CID58510282
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Namebenzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate
SMILESCC(=O)[C@@](Cc1ccc(F)cc1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H22FNO3/c1-18(27)24(21-10-6-3-7-11-21,16-19-12-14-22(25)15-13-19)26-23(28)29-17-20-8-4-2-5-9-20/h2-15H,16-17H2,1H3,(H,26,28)/t24-/m1/s1
InChIKeyWJCZKVJCKWEBFT-XMMPIXPASA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate (CID 58510282) is benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate is CC(=O)[C@@](Cc1ccc(F)cc1)(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate?
The InChIKey is WJCZKVJCKWEBFT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22FNO3/c1-18(27)24(21-10-6-3-7-11-21,16-19-12-14-22(25)15-13-19)26-23(28)29-17-20-8-4-2-5-9-20/h2-15H,16-17H2,1H3,(H,26,28)/t24-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate?
benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate has a molecular weight of 391.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).