2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone

C17H23N3O4 — CID 96529063

IUPAC2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/C17H23N3O4/c21-17(11-14-1-3-16(4-2-14)20(22)23)19-8-6-18(7-9-19)12-15-5-10-24-13-15/h1-4,15H,5-13H2/t15-/m1/s1
InChIKeyLBMGCTXHPQNBDL-OAHLLOKOSA-N
MW333.39 g/mol
LogP1.32
Rot. Bonds5

About 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone

2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 96529063) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID96529063
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/C17H23N3O4/c21-17(11-14-1-3-16(4-2-14)20(22)23)19-8-6-18(7-9-19)12-15-5-10-24-13-15/h1-4,15H,5-13H2/t15-/m1/s1
InChIKeyLBMGCTXHPQNBDL-OAHLLOKOSA-N
XLogP1.32
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 71977422
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone (CID 96529063) is 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(C[C@H]2CCOC2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LBMGCTXHPQNBDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-17(11-14-1-3-16(4-2-14)20(22)23)19-8-6-18(7-9-19)12-15-5-10-24-13-15/h1-4,15H,5-13H2/t15-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone?
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 333.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 96529063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).