ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate

C11H14N2O4 — CID 12608011

IUPACethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m1/s1
InChIKeyBNIKYBDDYIQCEB-SNVBAGLBSA-N
MW238.24 g/mol
LogP1.03
Rot. Bonds5

About ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate

ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate (PubChem CID 12608011) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
PubChem CID12608011
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m1/s1
InChIKeyBNIKYBDDYIQCEB-SNVBAGLBSA-N
XLogP1.03
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate (CID 12608011) is ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate?
The InChIKey is BNIKYBDDYIQCEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate?
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 12608011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).