(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate

C13H19NO3 — CID 28931195

IUPAC(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate
SMILESCCOc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-2-17-11-8-6-10(7-9-11)12(14)4-3-5-13(15)16/h6-9,12H,2-5,14H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyUSVZTCASZCVWLY-GFCCVEGCSA-N
MW237.30 g/mol
LogP0.29
Rot. Bonds7

About (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate

(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate (PubChem CID 28931195) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate.

Molecular Properties

Compound Name(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate
PubChem CID28931195
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate
SMILESCCOc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-2-17-11-8-6-10(7-9-11)12(14)4-3-5-13(15)16/h6-9,12H,2-5,14H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyUSVZTCASZCVWLY-GFCCVEGCSA-N
XLogP0.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxyphenoxy)butanoate
CID 2392386
(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
CID 2266359
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
(3R)-3-acetamido-3-(4-ethoxyphenyl)propanoate
CID 6921315
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride
CID 44667842
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898

Frequently Asked Questions

What is the IUPAC name of (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate?
The IUPAC name of (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate (CID 28931195) is (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate.
What is the SMILES notation for (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate?
The canonical SMILES for (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate is CCOc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1.
What is the InChIKey of (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate?
The InChIKey is USVZTCASZCVWLY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-17-11-8-6-10(7-9-11)12(14)4-3-5-13(15)16/h6-9,12H,2-5,14H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate?
(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate has a molecular weight of 237.30 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate is sourced from PubChem (CID 28931195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).