ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate

C16H18FNO5 — CID 102428641

IUPACethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C=O)[C@H](c2ccc(F)cc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C16H18FNO5/c1-2-23-14(20)8-11-7-12(9-19)15(16(11)18(21)22)10-3-5-13(17)6-4-10/h3-6,9,11-12,15-16H,2,7-8H2,1H3/t11-,12+,15+,16+/m1/s1
InChIKeyZEMITONZZCYESV-KNPMLCFXSA-N
MW323.32 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate

ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate (PubChem CID 102428641) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate
PubChem CID102428641
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C=O)[C@H](c2ccc(F)cc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C16H18FNO5/c1-2-23-14(20)8-11-7-12(9-19)15(16(11)18(21)22)10-3-5-13(17)6-4-10/h3-6,9,11-12,15-16H,2,7-8H2,1H3/t11-,12+,15+,16+/m1/s1
InChIKeyZEMITONZZCYESV-KNPMLCFXSA-N
XLogP2.34
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate 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-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
CID 102577776
ethyl 2-[4-(4-fluorophenyl)-2-oxocyclohexyl]acetate
CID 91222586
ethyl 2-[[3-(4-fluorophenyl)cyclobutyl]amino]acetate
CID 60811082
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[2-(3,5-difluoro-4-methylphenyl)cyclopropyl]acetate
CID 58566598
ethyl 2-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 75366190
ethyl 2-[(4S)-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 97161621
tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)
CID 159686350
1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 68774470
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate (CID 102428641) is ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate is CCOC(=O)C[C@H]1C[C@@H](C=O)[C@H](c2ccc(F)cc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate?
The InChIKey is ZEMITONZZCYESV-KNPMLCFXSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-2-23-14(20)8-11-7-12(9-19)15(16(11)18(21)22)10-3-5-13(17)6-4-10/h3-6,9,11-12,15-16H,2,7-8H2,1H3/t11-,12+,15+,16+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate?
ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate has a molecular weight of 323.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate is sourced from PubChem (CID 102428641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).