[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid

C13H18FNO3 — CID 166721573

IUPAC[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid
SMILESCCC[C@@H](NC(=O)O)[C@@H](O)c1cccc(F)c1C
InChIInChI=1S/C13H18FNO3/c1-3-5-11(15-13(17)18)12(16)9-6-4-7-10(14)8(9)2/h4,6-7,11-12,15-16H,3,5H2,1-2H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyVCVOUMPPCGDXNG-NEPJUHHUSA-N
MW255.29 g/mol
LogP2.60
Rot. Bonds5

About [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid

[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid (PubChem CID 166721573) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid
PubChem CID166721573
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid
SMILESCCC[C@@H](NC(=O)O)[C@@H](O)c1cccc(F)c1C
InChIInChI=1S/C13H18FNO3/c1-3-5-11(15-13(17)18)12(16)9-6-4-7-10(14)8(9)2/h4,6-7,11-12,15-16H,3,5H2,1-2H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyVCVOUMPPCGDXNG-NEPJUHHUSA-N
XLogP2.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
1-(2,3-difluorophenyl)pentane-1,2-diol
CID 103454950
N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide
CID 164622752
1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
CID 139403065
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid?
The IUPAC name of [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid (CID 166721573) is [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid?
The canonical SMILES for [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid is CCC[C@@H](NC(=O)O)[C@@H](O)c1cccc(F)c1C.
What is the InChIKey of [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid?
The InChIKey is VCVOUMPPCGDXNG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-5-11(15-13(17)18)12(16)9-6-4-7-10(14)8(9)2/h4,6-7,11-12,15-16H,3,5H2,1-2H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid?
[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid has a molecular weight of 255.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid is sourced from PubChem (CID 166721573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).