tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate

C16H23ClFNO3 — CID 110013383

IUPACtert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NC(CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H23ClFNO3/c1-10(7-15(21)22-16(2,3)4)19-14(9-20)11-5-6-12(17)13(18)8-11/h5-6,8,10,14,19-20H,7,9H2,1-4H3
InChIKeyWCCFRIUEAOHBAF-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate

tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate (PubChem CID 110013383) has the molecular formula C16H23ClFNO3 and a molecular weight of 331.82 g/mol. Its IUPAC name is tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate
PubChem CID110013383
Molecular FormulaC16H23ClFNO3
Molecular Weight331.82 g/mol
Exact Mass331.14
IUPAC Nametert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NC(CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H23ClFNO3/c1-10(7-15(21)22-16(2,3)4)19-14(9-20)11-5-6-12(17)13(18)8-11/h5-6,8,10,14,19-20H,7,9H2,1-4H3
InChIKeyWCCFRIUEAOHBAF-UHFFFAOYSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate with MolForge

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Related Compounds

(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]ethanol
CID 97158414
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
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tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
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(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
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4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127
tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate
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2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154054083
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
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tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate?
The IUPAC name of tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate (CID 110013383) is tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate.
What is the SMILES notation for tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate?
The canonical SMILES for tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate is CC(CC(=O)OC(C)(C)C)NC(CO)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate?
The InChIKey is WCCFRIUEAOHBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO3/c1-10(7-15(21)22-16(2,3)4)19-14(9-20)11-5-6-12(17)13(18)8-11/h5-6,8,10,14,19-20H,7,9H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate?
tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate has a molecular weight of 331.82 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate is sourced from PubChem (CID 110013383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).