[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C22H32N2O6 — CID 11915293

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C22H32N2O6/c1-13-2-19(25)17(18(13)10-24(28)29)6-21(27)30-11-20(26)23-12-22-7-14-3-15(8-22)5-16(4-14)9-22/h13-18H,2-12H2,1H3,(H,23,26)/t13-,14?,15?,16?,17+,18-,22?/m1/s1
InChIKeyRQFAXOPUZOQHOT-DKMAEDJZSA-N
MW420.51 g/mol
LogP2.37
Rot. Bonds8

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915293) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915293
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C22H32N2O6/c1-13-2-19(25)17(18(13)10-24(28)29)6-21(27)30-11-20(26)23-12-22-7-14-3-15(8-22)5-16(4-14)9-22/h13-18H,2-12H2,1H3,(H,23,26)/t13-,14?,15?,16?,17+,18-,22?/m1/s1
InChIKeyRQFAXOPUZOQHOT-DKMAEDJZSA-N
XLogP2.37
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11924319
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915467
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915470
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915435
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774090
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925715
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915582
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915472
[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-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915229
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915375

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915293) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@@H]1CC(=O)[C@@H](CC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is RQFAXOPUZOQHOT-DKMAEDJZSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-13-2-19(25)17(18(13)10-24(28)29)6-21(27)30-11-20(26)23-12-22-7-14-3-15(8-22)5-16(4-14)9-22/h13-18H,2-12H2,1H3,(H,23,26)/t13-,14?,15?,16?,17+,18-,22?/m1/s1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 420.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).