[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C17H18N2O7 — CID 11923768

IUPAC[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCc2cc(-c3ccco3)on2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H18N2O7/c1-10-5-14(20)12(13(10)8-19(22)23)7-17(21)25-9-11-6-16(26-18-11)15-3-2-4-24-15/h2-4,6,10,12-13H,5,7-9H2,1H3/t10-,12-,13+/m0/s1
InChIKeyAUMMCYYEHLUUOT-WCFLWFBJSA-N
MW362.34 g/mol
LogP2.49
Rot. Bonds7

About [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11923768) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11923768
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCc2cc(-c3ccco3)on2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H18N2O7/c1-10-5-14(20)12(13(10)8-19(22)23)7-17(21)25-9-11-6-16(26-18-11)15-3-2-4-24-15/h2-4,6,10,12-13H,5,7-9H2,1H3/t10-,12-,13+/m0/s1
InChIKeyAUMMCYYEHLUUOT-WCFLWFBJSA-N
XLogP2.49
TPSA125.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923765
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915260
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915261
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773700
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915273
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915467
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915335
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-(2-chlorophenyl)acetate
CID 40752868
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577182
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577180
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915293
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11923768) is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@H]1CC(=O)[C@@H](CC(=O)OCc2cc(-c3ccco3)on2)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is AUMMCYYEHLUUOT-WCFLWFBJSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-10-5-14(20)12(13(10)8-19(22)23)7-17(21)25-9-11-6-16(26-18-11)15-3-2-4-24-15/h2-4,6,10,12-13H,5,7-9H2,1H3/t10-,12-,13+/m0/s1.
What are the key properties of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 362.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11923768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).