tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid

C14H19F2NO3 — CID 67066068

IUPACtert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1c(F)cccc1F
InChIInChI=1S/C14H19F2NO3/c1-14(2,3)17(13(19)20)9(8-18)7-10-11(15)5-4-6-12(10)16/h4-6,9,18H,7-8H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeyGIBMLWLBQKRNTG-VIFPVBQESA-N
MW287.31 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid (PubChem CID 67066068) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
PubChem CID67066068
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Nametert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1c(F)cccc1F
InChIInChI=1S/C14H19F2NO3/c1-14(2,3)17(13(19)20)9(8-18)7-10-11(15)5-4-6-12(10)16/h4-6,9,18H,7-8H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeyGIBMLWLBQKRNTG-VIFPVBQESA-N
XLogP2.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 66671778
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
(2R)-2-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-hydroxypropanoic acid
CID 69273987
2-bromo-N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylpropanamide
CID 114328026
tert-butyl-[5-[2-(hydroxymethyl)phenyl]-1-phenylpentan-2-yl]carbamic acid
CID 71269237
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
CID 87913019
3-amino-1-(2,6-difluorophenyl)-4-phenylbutan-2-one
CID 114935341
tert-butyl-[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]carbamic acid
CID 69298750
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid (CID 67066068) is tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CO)Cc1c(F)cccc1F.
What is the InChIKey of tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The InChIKey is GIBMLWLBQKRNTG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-14(2,3)17(13(19)20)9(8-18)7-10-11(15)5-4-6-12(10)16/h4-6,9,18H,7-8H2,1-3H3,(H,19,20)/t9-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid has a molecular weight of 287.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 67066068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).