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

C18H20ClNO7 — CID 11928518

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCOc1ccc(C(=O)COC(=O)C[C@H]2C(=O)C[C@H](C)[C@H]2C[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClNO7/c1-10-5-15(21)12(13(10)8-20(24)25)7-18(23)27-9-16(22)11-3-4-17(26-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyKFGZFWCAZFETPV-CYZMBNFOSA-N
MW397.81 g/mol
LogP2.58
Rot. Bonds8

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

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11928518) has the molecular formula C18H20ClNO7 and a molecular weight of 397.81 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11928518
Molecular FormulaC18H20ClNO7
Molecular Weight397.81 g/mol
Exact Mass397.09
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCOc1ccc(C(=O)COC(=O)C[C@H]2C(=O)C[C@H](C)[C@H]2C[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClNO7/c1-10-5-15(21)12(13(10)8-20(24)25)7-18(23)27-9-16(22)11-3-4-17(26-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyKFGZFWCAZFETPV-CYZMBNFOSA-N
XLogP2.58
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
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-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915289
[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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774163
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774090
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915467
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773700
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915293
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925715
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7489258
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971320
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 8732609

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11928518) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is COc1ccc(C(=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-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is KFGZFWCAZFETPV-CYZMBNFOSA-N. The full InChI is InChI=1S/C18H20ClNO7/c1-10-5-15(21)12(13(10)8-20(24)25)7-18(23)27-9-16(22)11-3-4-17(26-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3/t10-,12+,13+/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 397.81 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11928518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).