1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate

C13H13FN2O8 — CID 177445686

IUPAC1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1F)C[N+](=O)[O-]
InChIInChI=1S/C13H13FN2O8/c1-2-23-13(18)8(7-15(19)20)5-12(17)24-11-4-3-9(16(21)22)6-10(11)14/h3-4,6,8H,2,5,7H2,1H3/t8-/m0/s1
InChIKeyUEBYVSFUJATZEK-QMMMGPOBSA-N
MW344.25 g/mol
LogP1.49
Rot. Bonds8

About 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate

1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate (PubChem CID 177445686) has the molecular formula C13H13FN2O8 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
PubChem CID177445686
Molecular FormulaC13H13FN2O8
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1F)C[N+](=O)[O-]
InChIInChI=1S/C13H13FN2O8/c1-2-23-13(18)8(7-15(19)20)5-12(17)24-11-4-3-9(16(21)22)6-10(11)14/h3-4,6,8H,2,5,7H2,1H3/t8-/m0/s1
InChIKeyUEBYVSFUJATZEK-QMMMGPOBSA-N
XLogP1.49
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-(2-fluoro-4-nitrophenoxy)propanamide
CID 61034848
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 156761766
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
CID 46484700
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate (CID 177445686) is 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate is CCOC(=O)[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1F)C[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate?
The InChIKey is UEBYVSFUJATZEK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13FN2O8/c1-2-23-13(18)8(7-15(19)20)5-12(17)24-11-4-3-9(16(21)22)6-10(11)14/h3-4,6,8H,2,5,7H2,1H3/t8-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate?
1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate has a molecular weight of 344.25 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate is sourced from PubChem (CID 177445686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).