benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid

C17H17F2NO3 — CID 66716993

IUPACbenzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@@H]([C@H](O)c1cc(F)cc(F)c1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17F2NO3/c1-11(16(21)13-7-14(18)9-15(19)8-13)20(17(22)23)10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,22,23)/t11-,16-/m0/s1
InChIKeyNBWHCQXKDQBRKY-ZBEGNZNMSA-N
MW321.32 g/mol
LogP3.57
Rot. Bonds5

About benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid

benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid (PubChem CID 66716993) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid
PubChem CID66716993
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Namebenzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@@H]([C@H](O)c1cc(F)cc(F)c1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17F2NO3/c1-11(16(21)13-7-14(18)9-15(19)8-13)20(17(22)23)10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,22,23)/t11-,16-/m0/s1
InChIKeyNBWHCQXKDQBRKY-ZBEGNZNMSA-N
XLogP3.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid (CID 66716993) is benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid is C[C@@H]([C@H](O)c1cc(F)cc(F)c1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
The InChIKey is NBWHCQXKDQBRKY-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-11(16(21)13-7-14(18)9-15(19)8-13)20(17(22)23)10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,22,23)/t11-,16-/m0/s1.
What are the key properties of benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid has a molecular weight of 321.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R,2S)-1-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 66716993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).