ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate

C9H14FNO4 — CID 135017266

IUPACethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate
SMILESCCOC(=O)[C@@H](F)[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H14FNO4/c1-2-15-9(12)8(10)6-4-3-5-7(6)11(13)14/h6-8H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyGJWCYIQDOLTXHZ-PRJMDXOYSA-N
MW219.21 g/mol
LogP1.33
Rot. Bonds4

About ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate

ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate (PubChem CID 135017266) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate
PubChem CID135017266
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Nameethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate
SMILESCCOC(=O)[C@@H](F)[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H14FNO4/c1-2-15-9(12)8(10)6-4-3-5-7(6)11(13)14/h6-8H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyGJWCYIQDOLTXHZ-PRJMDXOYSA-N
XLogP1.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.33
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'}

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Related Compounds

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Diethyl 2-(2-nitroethyl)heptanedioate
CID 15032724
ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 44549170
ethyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
CID 102129607
1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate
CID 102132562
ethyl 2-[(1S)-2-nitrocyclohexyl]acetate
CID 134858829
ethyl 2-[(1S)-2-nitrocyclopentyl]acetate
CID 135017699
tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
CID 135040452
ethyl 2-[(1S,2S)-2-nitrocyclopentyl]acetate
CID 135040474
Ethyl 2-(2-nitrocyclopentyl)acetate
CID 135040501
Methyl 4-nitro-3-(trifluoromethyl)nonanoate
CID 10684519

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate?
The IUPAC name of ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate (CID 135017266) is ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate is CCOC(=O)[C@@H](F)[C@@H]1CCC[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate?
The InChIKey is GJWCYIQDOLTXHZ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H14FNO4/c1-2-15-9(12)8(10)6-4-3-5-7(6)11(13)14/h6-8H,2-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate?
ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate has a molecular weight of 219.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate is sourced from PubChem (CID 135017266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).