(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid

C11H13NO5 — CID 99870177

IUPAC(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
SMILESCCO[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-17-10(11(13)14)7-8-4-3-5-9(6-8)12(15)16/h3-6,10H,2,7H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyDJWIRYGIZKEUOG-SNVBAGLBSA-N
MW239.23 g/mol
LogP1.63
Rot. Bonds6

About (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid

(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid (PubChem CID 99870177) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
PubChem CID99870177
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
SMILESCCO[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-17-10(11(13)14)7-8-4-3-5-9(6-8)12(15)16/h3-6,10H,2,7H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyDJWIRYGIZKEUOG-SNVBAGLBSA-N
XLogP1.63
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid (CID 99870177) is (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid is CCO[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid?
The InChIKey is DJWIRYGIZKEUOG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-17-10(11(13)14)7-8-4-3-5-9(6-8)12(15)16/h3-6,10H,2,7H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid?
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 99870177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).