[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C16H21N3O3 — CID 27670338

IUPAC[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCC1
InChIInChI=1S/C16H21N3O3/c20-16(18-9-3-4-10-18)13-7-11-17(12-8-13)14-5-1-2-6-15(14)19(21)22/h1-2,5-6,13H,3-4,7-12H2
InChIKeyXPCYPIBYUSPIBS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.43
Rot. Bonds3

About [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 27670338) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID27670338
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCC1
InChIInChI=1S/C16H21N3O3/c20-16(18-9-3-4-10-18)13-7-11-17(12-8-13)14-5-1-2-6-15(14)19(21)22/h1-2,5-6,13H,3-4,7-12H2
InChIKeyXPCYPIBYUSPIBS-UHFFFAOYSA-N
XLogP2.43
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613256
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 99785185
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
ethane;1-(2-nitrophenyl)piperidine
CID 177332919

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 27670338) is [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCC1.
What is the InChIKey of [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XPCYPIBYUSPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-16(18-9-3-4-10-18)13-7-11-17(12-8-13)14-5-1-2-6-15(14)19(21)22/h1-2,5-6,13H,3-4,7-12H2.
What are the key properties of [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 303.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 27670338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).