ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate

C11H15F2NO5 — CID 102143690

IUPACethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1([C@H](C[N+](=O)[O-])C(F)F)CCCC1=O
InChIInChI=1S/C11H15F2NO5/c1-2-19-10(16)11(5-3-4-8(11)15)7(9(12)13)6-14(17)18/h7,9H,2-6H2,1H3/t7-,11+/m1/s1
InChIKeyUFULUDKRXFLIRV-HQJQHLMTSA-N
MW279.24 g/mol
LogP1.45
Rot. Bonds6

About ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate

ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate (PubChem CID 102143690) has the molecular formula C11H15F2NO5 and a molecular weight of 279.24 g/mol. Its IUPAC name is ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
PubChem CID102143690
Molecular FormulaC11H15F2NO5
Molecular Weight279.24 g/mol
Exact Mass279.09
IUPAC Nameethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1([C@H](C[N+](=O)[O-])C(F)F)CCCC1=O
InChIInChI=1S/C11H15F2NO5/c1-2-19-10(16)11(5-3-4-8(11)15)7(9(12)13)6-14(17)18/h7,9H,2-6H2,1H3/t7-,11+/m1/s1
InChIKeyUFULUDKRXFLIRV-HQJQHLMTSA-N
XLogP1.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
CID 51033325
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ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
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tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 72793486
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate (CID 102143690) is ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@]1([C@H](C[N+](=O)[O-])C(F)F)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is UFULUDKRXFLIRV-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H15F2NO5/c1-2-19-10(16)11(5-3-4-8(11)15)7(9(12)13)6-14(17)18/h7,9H,2-6H2,1H3/t7-,11+/m1/s1.
What are the key properties of ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 279.24 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 102143690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).