(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H23N3O5 — CID 7405704

IUPAC(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H23N3O5/c22-17(20-10-2-1-3-11-20)13-26-18(23)15-12-14(21(24)25)6-7-16(15)19-8-4-5-9-19/h6-7,12H,1-5,8-11,13H2
InChIKeyVTUPWJJILYOWGM-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.36
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate

(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7405704) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7405704
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H23N3O5/c22-17(20-10-2-1-3-11-20)13-26-18(23)15-12-14(21(24)25)6-7-16(15)19-8-4-5-9-19/h6-7,12H,1-5,8-11,13H2
InChIKeyVTUPWJJILYOWGM-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': '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-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7405704) is (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate is O=C(OCC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is VTUPWJJILYOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-17(20-10-2-1-3-11-20)13-26-18(23)15-12-14(21(24)25)6-7-16(15)19-8-4-5-9-19/h6-7,12H,1-5,8-11,13H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate?
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate 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 (2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7405704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).