[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C21H23N3O7 — CID 35777410

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc(OC)c1
InChIInChI=1S/C21H23N3O7/c1-29-16-9-14(10-17(12-16)30-2)22-20(25)13-31-21(26)18-11-15(24(27)28)5-6-19(18)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,22,25)
InChIKeyNDYCHNICDZKJLD-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.01
Rot. Bonds8

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 35777410) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID35777410
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc(OC)c1
InChIInChI=1S/C21H23N3O7/c1-29-16-9-14(10-17(12-16)30-2)22-20(25)13-31-21(26)18-11-15(24(27)28)5-6-19(18)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,22,25)
InChIKeyNDYCHNICDZKJLD-UHFFFAOYSA-N
XLogP3.01
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777368
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837357
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837413
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777374
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46607218
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-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 35777410) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is COc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is NDYCHNICDZKJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-29-16-9-14(10-17(12-16)30-2)22-20(25)13-31-21(26)18-11-15(24(27)28)5-6-19(18)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 429.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 35777410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).