benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate

C17H17F2NO3 — CID 11709545

IUPACbenzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3/c1-11(16(21)14-8-7-13(18)9-15(14)19)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t11-,16-/m0/s1
InChIKeyIGACTJZIQKZRJD-ZBEGNZNMSA-N
MW321.32 g/mol
LogP3.31
Rot. Bonds5

About benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate

benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 11709545) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID11709545
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Namebenzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3/c1-11(16(21)14-8-7-13(18)9-15(14)19)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t11-,16-/m0/s1
InChIKeyIGACTJZIQKZRJD-ZBEGNZNMSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate (CID 11709545) is benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)cc1F.
What is the InChIKey of benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is IGACTJZIQKZRJD-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-11(16(21)14-8-7-13(18)9-15(14)19)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t11-,16-/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate?
benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 321.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 11709545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).