tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate

C13H17ClFNO3 — CID 59536935

IUPACtert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO3/c1-13(2,3)19-12(18)16-10(7-17)8-5-4-6-9(14)11(8)15/h4-6,10,17H,7H2,1-3H3,(H,16,18)
InChIKeyVWBNHLIEKNAPIG-UHFFFAOYSA-N
MW289.73 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 59536935) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
PubChem CID59536935
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC Nametert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO3/c1-13(2,3)19-12(18)16-10(7-17)8-5-4-6-9(14)11(8)15/h4-6,10,17H,7H2,1-3H3,(H,16,18)
InChIKeyVWBNHLIEKNAPIG-UHFFFAOYSA-N
XLogP3.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
tert-Butyl (2-hydroxy-1-phenylethyl)carbamate
CID 5050210
(S)-2-((N-tert-Butoxycarbonyl)amino)-2-phenylethanol
CID 7016462
2-{[(Tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid
CID 2756780
2-(((Tert-butoxy)carbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 3564185
tert-butyl N-((2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl)carbamate
CID 22874327
tert-butyl N-(1-(4-chlorophenyl)-3-hydroxypropyl)carbamate
CID 24729691
tert-butyl N-(1-(2-chlorophenyl)-2-hydroxyethyl)carbamate
CID 59536801
tert-butyl N-[(2R)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 69232747
Benzenepropanoic acid, 3-chloro-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (betaR)-
CID 81147529
((1R,2R)-2-Fluoro-1-hydroxymethyl-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 25266503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate (CID 59536935) is tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is VWBNHLIEKNAPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3/c1-13(2,3)19-12(18)16-10(7-17)8-5-4-6-9(14)11(8)15/h4-6,10,17H,7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 289.73 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 59536935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).