tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate

C21H23F2NO3 — CID 135064944

IUPACtert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate
SMILESCc1cccc([C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)c2ccccc2)c1
InChIInChI=1S/C21H23F2NO3/c1-14-9-8-12-16(13-14)17(24-19(26)27-20(2,3)4)21(22,23)18(25)15-10-6-5-7-11-15/h5-13,17H,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyXMCCDAQOODXTOX-KRWDZBQOSA-N
MW375.42 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate

tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate (PubChem CID 135064944) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate
PubChem CID135064944
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nametert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate
SMILESCc1cccc([C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)c2ccccc2)c1
InChIInChI=1S/C21H23F2NO3/c1-14-9-8-12-16(13-14)17(24-19(26)27-20(2,3)4)21(22,23)18(25)15-10-6-5-7-11-15/h5-13,17H,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyXMCCDAQOODXTOX-KRWDZBQOSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate (CID 135064944) is tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate is Cc1cccc([C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate?
The InChIKey is XMCCDAQOODXTOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-14-9-8-12-16(13-14)17(24-19(26)27-20(2,3)4)21(22,23)18(25)15-10-6-5-7-11-15/h5-13,17H,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate?
tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate has a molecular weight of 375.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate is sourced from PubChem (CID 135064944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).