(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one

C17H17N3O3 — CID 39814953

IUPAC(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cc[n+]([O-])cc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H17N3O3/c21-16-15(12-13-4-2-1-3-5-13)20(11-8-18-16)17(22)14-6-9-19(23)10-7-14/h1-7,9-10,15H,8,11-12H2,(H,18,21)/t15-/m1/s1
InChIKeyIXARHCYWMFYCFR-OAHLLOKOSA-N
MW311.34 g/mol
LogP0.50
Rot. Bonds3

About (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one

(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one (PubChem CID 39814953) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one
PubChem CID39814953
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cc[n+]([O-])cc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H17N3O3/c21-16-15(12-13-4-2-1-3-5-13)20(11-8-18-16)17(22)14-6-9-19(23)10-7-14/h1-7,9-10,15H,8,11-12H2,(H,18,21)/t15-/m1/s1
InChIKeyIXARHCYWMFYCFR-OAHLLOKOSA-N
XLogP0.50
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-benzyl-4-(4-hydroxybenzoyl)piperazin-2-one
CID 29028046
4-[3-oxo-2-[(3-phenylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 110088305
3-benzyl-4-(2-methylfuran-3-carbonyl)piperazin-2-one
CID 45238924
3-benzyl-4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-2-one
CID 45195008
(3R)-3-benzyl-4-(2-fluoro-4-methylbenzoyl)piperazin-2-one
CID 29182015
4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250535
3-benzyl-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
CID 45229030
3-benzyl-4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazin-2-one
CID 74246405
(3S)-3-benzyl-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-2-one
CID 99928818
(3R)-3-benzyl-4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)piperazin-2-one
CID 29084883
2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
CID 72938535
(3S)-4-(4-benzylbenzoyl)-3-methylpiperazin-2-one
CID 25283951

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one?
The IUPAC name of (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one (CID 39814953) is (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one.
What is the SMILES notation for (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one?
The canonical SMILES for (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one is O=C1NCCN(C(=O)c2cc[n+]([O-])cc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one?
The InChIKey is IXARHCYWMFYCFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16-15(12-13-4-2-1-3-5-13)20(11-8-18-16)17(22)14-6-9-19(23)10-7-14/h1-7,9-10,15H,8,11-12H2,(H,18,21)/t15-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one?
(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one has a molecular weight of 311.34 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one is sourced from PubChem (CID 39814953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).