(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate

C11H15NO2 — CID 7022685

IUPAC(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate
SMILESCCc1ccccc1[C@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C11H15NO2/c1-2-8-5-3-4-6-9(8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyOXHHZHRTZJZMKR-SNVBAGLBSA-N
MW193.25 g/mol
LogP-0.33
Rot. Bonds4

About (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate

(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate (PubChem CID 7022685) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate
PubChem CID7022685
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate
SMILESCCc1ccccc1[C@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C11H15NO2/c1-2-8-5-3-4-6-9(8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyOXHHZHRTZJZMKR-SNVBAGLBSA-N
XLogP-0.33
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-azaniumyl-3-(2-fluorophenyl)propanoate
CID 7062294
(3R)-3-azaniumyl-3-(2,5-dimethylphenyl)propanoate
CID 6921447
1-amino-1-(2-ethylphenyl)propan-2-one
CID 55294273
2-(2-ethylphenyl)-2-fluoroacetic acid
CID 105425429
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate
CID 9152249
ethanol;1-(2-ethylphenyl)ethanol
CID 174807968
4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid
CID 62390532
(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
CID 7009706
(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate
CID 7015501
2-(2-ethylphenyl)butanamide
CID 69466890
2-(2-ethylphenyl)-2-(methylamino)ethanol
CID 62415682

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate?
The IUPAC name of (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate (CID 7022685) is (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate.
What is the SMILES notation for (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate?
The canonical SMILES for (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate is CCc1ccccc1[C@H]([NH3+])CC(=O)[O-].
What is the InChIKey of (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate?
The InChIKey is OXHHZHRTZJZMKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-8-5-3-4-6-9(8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate?
(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate has a molecular weight of 193.25 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate is sourced from PubChem (CID 7022685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).