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

C15H23N3O7 — CID 11923750

IUPAC[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCNC(=O)CN(C)C(=O)COC(=O)C[C@@H]1C(=O)C[C@H](C)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C15H23N3O7/c1-9-4-12(19)10(11(9)6-18(23)24)5-15(22)25-8-14(21)17(3)7-13(20)16-2/h9-11H,4-8H2,1-3H3,(H,16,20)/t9-,10-,11+/m0/s1
InChIKeyBLODGMULBVKQEL-GARJFASQSA-N
MW357.36 g/mol
LogP-0.76
Rot. Bonds8

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

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11923750) has the molecular formula C15H23N3O7 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11923750
Molecular FormulaC15H23N3O7
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCNC(=O)CN(C)C(=O)COC(=O)C[C@@H]1C(=O)C[C@H](C)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C15H23N3O7/c1-9-4-12(19)10(11(9)6-18(23)24)5-15(22)25-8-14(21)17(3)7-13(20)16-2/h9-11H,4-8H2,1-3H3,(H,16,20)/t9-,10-,11+/m0/s1
InChIKeyBLODGMULBVKQEL-GARJFASQSA-N
XLogP-0.76
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925715
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11909273
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915470
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11924319
[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-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-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-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11928518
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774163
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578797

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11923750) is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is CNC(=O)CN(C)C(=O)COC(=O)C[C@@H]1C(=O)C[C@H](C)[C@H]1C[N+](=O)[O-].
What is the InChIKey of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is BLODGMULBVKQEL-GARJFASQSA-N. The full InChI is InChI=1S/C15H23N3O7/c1-9-4-12(19)10(11(9)6-18(23)24)5-15(22)25-8-14(21)17(3)7-13(20)16-2/h9-11H,4-8H2,1-3H3,(H,16,20)/t9-,10-,11+/m0/s1.
What are the key properties of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 357.36 g/mol, XLogP of -0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11923750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).