[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C21H22ClN3O6 — CID 35777374

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C21H22ClN3O6/c1-13-9-17(19(30-2)11-16(13)22)23-20(26)12-31-21(27)15-10-14(25(28)29)5-6-18(15)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,26)
InChIKeyKKOOCGZFCHIJTN-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.96
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 35777374) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID35777374
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C21H22ClN3O6/c1-13-9-17(19(30-2)11-16(13)22)23-20(26)12-31-21(27)15-10-14(25(28)29)5-6-18(15)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,26)
InChIKeyKKOOCGZFCHIJTN-UHFFFAOYSA-N
XLogP3.96
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837413
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181213
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837357
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46792973
methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 35962700

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 35777374) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is KKOOCGZFCHIJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-13-9-17(19(30-2)11-16(13)22)23-20(26)12-31-21(27)15-10-14(25(28)29)5-6-18(15)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,26).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 447.88 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 35777374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).