(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one

C20H21N3O4 — CID 93321618

IUPAC(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-15-20(25)22(17-8-10-18(11-9-17)23(26)27)14-13-21(15)19(24)12-7-16-5-3-2-4-6-16/h2-6,8-11,15H,7,12-14H2,1H3/t15-/m0/s1
InChIKeyGFGSOQYZVSMQIV-HNNXBMFYSA-N
MW367.41 g/mol
LogP2.79
Rot. Bonds5

About (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one

(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one (PubChem CID 93321618) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
PubChem CID93321618
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-15-20(25)22(17-8-10-18(11-9-17)23(26)27)14-13-21(15)19(24)12-7-16-5-3-2-4-6-16/h2-6,8-11,15H,7,12-14H2,1H3/t15-/m0/s1
InChIKeyGFGSOQYZVSMQIV-HNNXBMFYSA-N
XLogP2.79
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.79
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'}

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Related Compounds

3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036176
1-(4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 24716469
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 93322248
(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 93290787
1-(3-chloro-4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036282
1-(2-chlorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036234
4-(cyclopentanecarbonyl)-3-methyl-1-(4-nitrophenyl)piperazin-2-one
CID 24716171
1-(4-ethoxyphenyl)-3-methyl-4-(2-phenylacetyl)piperazin-2-one
CID 46036035
1-(2-fluoro-5-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036097
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 46036257
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one?
The IUPAC name of (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one (CID 93321618) is (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one?
The canonical SMILES for (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one is C[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)CCc1ccccc1.
What is the InChIKey of (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one?
The InChIKey is GFGSOQYZVSMQIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-15-20(25)22(17-8-10-18(11-9-17)23(26)27)14-13-21(15)19(24)12-7-16-5-3-2-4-6-16/h2-6,8-11,15H,7,12-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one?
(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one has a molecular weight of 367.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one is sourced from PubChem (CID 93321618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).