tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate

C20H25ClN2O3 — CID 158251500

IUPACtert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](COc1ccc(N)c(N)c1)c1ccccc1Cl
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)10-13(15-6-4-5-7-16(15)21)12-25-14-8-9-17(22)18(23)11-14/h4-9,11,13H,10,12,22-23H2,1-3H3/t13-/m0/s1
InChIKeyGLGQDOMUOTYGAU-ZDUSSCGKSA-N
MW376.88 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate

tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate (PubChem CID 158251500) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate
PubChem CID158251500
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Nametert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](COc1ccc(N)c(N)c1)c1ccccc1Cl
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)10-13(15-6-4-5-7-16(15)21)12-25-14-8-9-17(22)18(23)11-14/h4-9,11,13H,10,12,22-23H2,1-3H3/t13-/m0/s1
InChIKeyGLGQDOMUOTYGAU-ZDUSSCGKSA-N
XLogP4.40
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate
CID 59362704
tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013393
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
1-(2-aminophenyl)-2-(4-chloro-3-ethylphenoxy)ethanol
CID 62268105
tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
CID 116686908
(3R,4R)-3-amino-4-(2-chlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416174
methyl 2-(2-chlorophenyl)-3-(3-hydroxyphenoxy)propanoate
CID 117244378
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate?
The IUPAC name of tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate (CID 158251500) is tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate?
The canonical SMILES for tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate is CC(C)(C)OC(=O)C[C@@H](COc1ccc(N)c(N)c1)c1ccccc1Cl.
What is the InChIKey of tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate?
The InChIKey is GLGQDOMUOTYGAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)10-13(15-6-4-5-7-16(15)21)12-25-14-8-9-17(22)18(23)11-14/h4-9,11,13H,10,12,22-23H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate?
tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate has a molecular weight of 376.88 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-chlorophenyl)-4-(3,4-diaminophenoxy)butanoate is sourced from PubChem (CID 158251500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).