ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate

C11H14N2O4 — CID 171217838

IUPACethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)7-9(12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7,12H2,1H3/t9-/m0/s1
InChIKeyUSIIQLRCEFBHBQ-VIFPVBQESA-N
MW238.24 g/mol
LogP1.55
Rot. Bonds5

About ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate

ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate (PubChem CID 171217838) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
PubChem CID171217838
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)7-9(12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7,12H2,1H3/t9-/m0/s1
InChIKeyUSIIQLRCEFBHBQ-VIFPVBQESA-N
XLogP1.55
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 ≤ 51.55
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

ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate (CID 171217838) is ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate is CCOC(=O)C[C@H](N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate?
The InChIKey is USIIQLRCEFBHBQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-17-11(14)7-9(12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7,12H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate?
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 171217838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).