(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one

C16H22N4O4 — CID 59735366

IUPAC(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)O1
InChIInChI=1S/C16H22N4O4/c1-2-15-11-19(16(21)24-15)12-17-7-9-18(10-8-17)13-3-5-14(6-4-13)20(22)23/h3-6,15H,2,7-12H2,1H3/t15-/m0/s1
InChIKeyOXFPRESVFSRPKN-HNNXBMFYSA-N
MW334.38 g/mol
LogP1.91
Rot. Bonds5

About (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one

(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 59735366) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID59735366
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)O1
InChIInChI=1S/C16H22N4O4/c1-2-15-11-19(16(21)24-15)12-17-7-9-18(10-8-17)13-3-5-14(6-4-13)20(22)23/h3-6,15H,2,7-12H2,1H3/t15-/m0/s1
InChIKeyOXFPRESVFSRPKN-HNNXBMFYSA-N
XLogP1.91
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.91
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

(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
CID 59735294
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide
CID 58071323
(5S)-5-ethyl-3-[3-fluoro-4-(3-nitrophenyl)phenyl]-1,3-oxazolidin-2-one
CID 157350921
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 46567148

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one (CID 59735366) is (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one is CC[C@H]1CN(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)O1.
What is the InChIKey of (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is OXFPRESVFSRPKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-2-15-11-19(16(21)24-15)12-17-7-9-18(10-8-17)13-3-5-14(6-4-13)20(22)23/h3-6,15H,2,7-12H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one?
(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 334.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).