methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate

C13H15NO6 — CID 101485455

IUPACmethyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1([C@@H](C[N+](=O)[O-])c2ccco2)CCCC1=O
InChIInChI=1S/C13H15NO6/c1-19-12(16)13(6-2-5-11(13)15)9(8-14(17)18)10-4-3-7-20-10/h3-4,7,9H,2,5-6,8H2,1H3/t9-,13?/m0/s1
InChIKeyAAZHZIBSWQFMFE-LLTODGECSA-N
MW281.26 g/mol
LogP1.55
Rot. Bonds5

About methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate

methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 101485455) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
PubChem CID101485455
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1([C@@H](C[N+](=O)[O-])c2ccco2)CCCC1=O
InChIInChI=1S/C13H15NO6/c1-19-12(16)13(6-2-5-11(13)15)9(8-14(17)18)10-4-3-7-20-10/h3-4,7,9H,2,5-6,8H2,1H3/t9-,13?/m0/s1
InChIKeyAAZHZIBSWQFMFE-LLTODGECSA-N
XLogP1.55
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-3-oxopyrrolidine-1,2-dicarboxylate
CID 132568265
ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 102143690
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 139096106
N-[(1R)-1-(furan-2-yl)-2-nitroethyl]acetamide
CID 134967815
2-[(2R)-1-nitropropan-2-yl]furan
CID 11159438
ethyl 2-(furan-2-yl)-3-nitropropanoate
CID 101230332
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
3-[(1R)-1-(furan-2-yl)-2-nitroethyl]-2-hydroxycyclopent-2-en-1-one
CID 102503397

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate (CID 101485455) is methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate is COC(=O)C1([C@@H](C[N+](=O)[O-])c2ccco2)CCCC1=O.
What is the InChIKey of methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is AAZHZIBSWQFMFE-LLTODGECSA-N. The full InChI is InChI=1S/C13H15NO6/c1-19-12(16)13(6-2-5-11(13)15)9(8-14(17)18)10-4-3-7-20-10/h3-4,7,9H,2,5-6,8H2,1H3/t9-,13?/m0/s1.
What are the key properties of methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate?
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 101485455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).