[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C18H21ClN2O7 — CID 11915472

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)C[C@H]2C(=O)C[C@H](C)[C@H]2C[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClN2O7/c1-10-5-15(22)12(13(10)8-21(25)26)7-18(24)28-9-17(23)20-11-3-4-16(27-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3,(H,20,23)/t10-,12+,13+/m0/s1
InChIKeyDFWVYYGSNCLADK-CYZMBNFOSA-N
MW412.83 g/mol
LogP2.34
Rot. Bonds8

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915472) has the molecular formula C18H21ClN2O7 and a molecular weight of 412.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915472
Molecular FormulaC18H21ClN2O7
Molecular Weight412.83 g/mol
Exact Mass412.10
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)C[C@H]2C(=O)C[C@H](C)[C@H]2C[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClN2O7/c1-10-5-15(22)12(13(10)8-21(25)26)7-18(24)28-9-17(23)20-11-3-4-16(27-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3,(H,20,23)/t10-,12+,13+/m0/s1
InChIKeyDFWVYYGSNCLADK-CYZMBNFOSA-N
XLogP2.34
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.34
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-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11909273
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915536
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915451
[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-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5006665
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11924319
[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-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915293
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935603
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915273

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915472) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is COc1ccc(NC(=O)COC(=O)C[C@H]2C(=O)C[C@H](C)[C@H]2C[N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is DFWVYYGSNCLADK-CYZMBNFOSA-N. The full InChI is InChI=1S/C18H21ClN2O7/c1-10-5-15(22)12(13(10)8-21(25)26)7-18(24)28-9-17(23)20-11-3-4-16(27-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3,(H,20,23)/t10-,12+,13+/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 412.83 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).