ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate

C18H23N3O5 — CID 86816649

IUPACethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCC(N3CCCC3=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-2-26-18(23)14-5-3-6-15(17(14)21(24)25)19-11-8-13(9-12-19)20-10-4-7-16(20)22/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyXFFIIXDWVRPBGS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate

ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate (PubChem CID 86816649) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate
PubChem CID86816649
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nameethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCC(N3CCCC3=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-2-26-18(23)14-5-3-6-15(17(14)21(24)25)19-11-8-13(9-12-19)20-10-4-7-16(20)22/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyXFFIIXDWVRPBGS-UHFFFAOYSA-N
XLogP2.36
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate?
The IUPAC name of ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate (CID 86816649) is ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCC(N3CCCC3=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate?
The InChIKey is XFFIIXDWVRPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-2-26-18(23)14-5-3-6-15(17(14)21(24)25)19-11-8-13(9-12-19)20-10-4-7-16(20)22/h3,5-6,13H,2,4,7-12H2,1H3.
What are the key properties of ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate?
ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate has a molecular weight of 361.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 86816649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).