[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C19H17F2N3O5 — CID 7837357

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O5/c20-15-5-3-12(9-16(15)21)22-18(25)11-29-19(26)14-10-13(24(27)28)4-6-17(14)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,25)
InChIKeyUUIGOYGYPXJBME-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.27
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837357) has the molecular formula C19H17F2N3O5 and a molecular weight of 405.36 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837357
Molecular FormulaC19H17F2N3O5
Molecular Weight405.36 g/mol
Exact Mass405.11
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O5/c20-15-5-3-12(9-16(15)21)22-18(25)11-29-19(26)14-10-13(24(27)28)4-6-17(14)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,25)
InChIKeyUUIGOYGYPXJBME-UHFFFAOYSA-N
XLogP3.27
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777368
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
(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-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837357) is [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is UUIGOYGYPXJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O5/c20-15-5-3-12(9-16(15)21)22-18(25)11-29-19(26)14-10-13(24(27)28)4-6-17(14)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,25).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 405.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).