tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate

C13H18FNO3 — CID 86328737

IUPACtert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccccc1F
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyMKWCLZHNMBIJAG-LLVKDONJSA-N
MW255.29 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 86328737) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
PubChem CID86328737
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nametert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccccc1F
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyMKWCLZHNMBIJAG-LLVKDONJSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
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tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
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tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
N-[(1R)-1-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylbutanamide
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methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate (CID 86328737) is tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is MKWCLZHNMBIJAG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 255.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 86328737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).