ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate

C13H17NO5 — CID 11780490

IUPACethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
SMILESCCOC(=O)[C@@](O)(CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-2-19-12(15)13(16,10-14(17)18)9-8-11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3/t13-/m1/s1
InChIKeyDRQPQQQYFHVJAD-CYBMUJFWSA-N
MW267.28 g/mol
LogP1.19
Rot. Bonds7

About ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate

ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate (PubChem CID 11780490) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
PubChem CID11780490
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
SMILESCCOC(=O)[C@@](O)(CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-2-19-12(15)13(16,10-14(17)18)9-8-11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3/t13-/m1/s1
InChIKeyDRQPQQQYFHVJAD-CYBMUJFWSA-N
XLogP1.19
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.19
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

diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
CID 66648766
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate (CID 11780490) is ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate is CCOC(=O)[C@@](O)(CCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate?
The InChIKey is DRQPQQQYFHVJAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-19-12(15)13(16,10-14(17)18)9-8-11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate?
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate has a molecular weight of 267.28 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate is sourced from PubChem (CID 11780490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).