[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H19N3O6 — CID 7837353

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)NCc1ccco1
InChIInChI=1S/C18H19N3O6/c22-17(19-11-14-4-3-9-26-14)12-27-18(23)15-10-13(21(24)25)5-6-16(15)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8,11-12H2,(H,19,22)
InChIKeyIGWRMGMVMVKILH-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.26
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837353) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837353
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)NCc1ccco1
InChIInChI=1S/C18H19N3O6/c22-17(19-11-14-4-3-9-26-14)12-27-18(23)15-10-13(21(24)25)5-6-16(15)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8,11-12H2,(H,19,22)
InChIKeyIGWRMGMVMVKILH-UHFFFAOYSA-N
XLogP2.26
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.26
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-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 24504883
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837353) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is IGWRMGMVMVKILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-17(19-11-14-4-3-9-26-14)12-27-18(23)15-10-13(21(24)25)5-6-16(15)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8,11-12H2,(H,19,22).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 373.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).