(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one

C18H18N2O4 — CID 705369

IUPAC(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@H](c2ccccc2OCc2ccccc2)N1
InChIInChI=1S/C18H18N2O4/c21-17-11-10-15(20(22)23)18(19-17)14-8-4-5-9-16(14)24-12-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2,(H,19,21)/t15-,18-/m0/s1
InChIKeyPVMKAAOHTYLXNF-YJBOKZPZSA-N
MW326.35 g/mol
LogP2.86
Rot. Bonds5

About (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one

(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one (PubChem CID 705369) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
PubChem CID705369
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@H](c2ccccc2OCc2ccccc2)N1
InChIInChI=1S/C18H18N2O4/c21-17-11-10-15(20(22)23)18(19-17)14-8-4-5-9-16(14)24-12-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2,(H,19,21)/t15-,18-/m0/s1
InChIKeyPVMKAAOHTYLXNF-YJBOKZPZSA-N
XLogP2.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one 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

(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
2-(2-phenylmethoxyphenyl)azetidine
CID 130043680
4-methyl-2-(2-nitrocyclopropyl)-1-phenylmethoxybenzene
CID 154972368
(4R)-4-(2-phenylmethoxyphenyl)-1,3-oxazinan-2-one
CID 171185374
(4R)-5,5-difluoro-4-(2-phenylmethoxyphenyl)-1,3-oxazinan-2-one
CID 171188735
6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241106
6-bromo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 3448734
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
(5S,6R)-6-methyl-5-phenylmethoxypiperidin-2-one
CID 44550895
ethane;methane;4-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 163370228
(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
CID 703180
trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one?
The IUPAC name of (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one (CID 705369) is (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one.
What is the SMILES notation for (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one?
The canonical SMILES for (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one is O=C1CC[C@H]([N+](=O)[O-])[C@H](c2ccccc2OCc2ccccc2)N1.
What is the InChIKey of (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one?
The InChIKey is PVMKAAOHTYLXNF-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17-11-10-15(20(22)23)18(19-17)14-8-4-5-9-16(14)24-12-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2,(H,19,21)/t15-,18-/m0/s1.
What are the key properties of (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one?
(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one has a molecular weight of 326.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 705369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).