tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate

C20H23F2NO2 — CID 171661701

IUPACtert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F2NO2/c1-13(23-19(24)25-20(2,3)4)18(14-8-6-5-7-9-14)15-10-16(21)12-17(22)11-15/h5-13,18H,1-4H3,(H,23,24)/t13-,18+/m1/s1
InChIKeyFWGAFFFXBOTSFR-ACJLOTCBSA-N
MW347.41 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate

tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate (PubChem CID 171661701) has the molecular formula C20H23F2NO2 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate
PubChem CID171661701
Molecular FormulaC20H23F2NO2
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F2NO2/c1-13(23-19(24)25-20(2,3)4)18(14-8-6-5-7-9-14)15-10-16(21)12-17(22)11-15/h5-13,18H,1-4H3,(H,23,24)/t13-,18+/m1/s1
InChIKeyFWGAFFFXBOTSFR-ACJLOTCBSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
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tert-butyl N-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propylamino]butyl]carbamate
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CID 209437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate (CID 171661701) is tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate?
The InChIKey is FWGAFFFXBOTSFR-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H23F2NO2/c1-13(23-19(24)25-20(2,3)4)18(14-8-6-5-7-9-14)15-10-16(21)12-17(22)11-15/h5-13,18H,1-4H3,(H,23,24)/t13-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-(3,5-difluorophenyl)-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 171661701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).