ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate

C12H14FNO4 — CID 124563659

IUPACethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
SMILESCCOC(=O)C[C@@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4/c1-2-18-12(15)7-10(8-14(16)17)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyBRIPIQJOESNXGP-JTQLQIEISA-N
MW255.24 g/mol
LogP2.14
Rot. Bonds6

About ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate

ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate (PubChem CID 124563659) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
PubChem CID124563659
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Nameethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
SMILESCCOC(=O)C[C@@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4/c1-2-18-12(15)7-10(8-14(16)17)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyBRIPIQJOESNXGP-JTQLQIEISA-N
XLogP2.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
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'}

Analyze ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate 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 (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl 3-(3-fluoro-5-iodophenyl)-4-nitrobutanoate
CID 135307194
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
CID 70036255
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
CID 159653102
(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine
CID 102339553

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate?
The IUPAC name of ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate (CID 124563659) is ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate is CCOC(=O)C[C@@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate?
The InChIKey is BRIPIQJOESNXGP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FNO4/c1-2-18-12(15)7-10(8-14(16)17)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate?
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate has a molecular weight of 255.24 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate is sourced from PubChem (CID 124563659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).