(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one

C14H18N2O4 — CID 705361

IUPAC(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
SMILESCC(C)Oc1ccccc1[C@H]1NC(=O)CC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-9(2)20-12-6-4-3-5-10(12)14-11(16(18)19)7-8-13(17)15-14/h3-6,9,11,14H,7-8H2,1-2H3,(H,15,17)/t11-,14+/m0/s1
InChIKeyGZKUGDIHWJPWNL-SMDDNHRTSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds4

About (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one

(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one (PubChem CID 705361) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
PubChem CID705361
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
SMILESCC(C)Oc1ccccc1[C@H]1NC(=O)CC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-9(2)20-12-6-4-3-5-10(12)14-11(16(18)19)7-8-13(17)15-14/h3-6,9,11,14H,7-8H2,1-2H3,(H,15,17)/t11-,14+/m0/s1
InChIKeyGZKUGDIHWJPWNL-SMDDNHRTSA-N
XLogP2.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
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'}

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Related Compounds

5-Nitro-6-[2-(propan-2-yloxy)phenyl]piperidin-2-one
CID 605192
6-(2,5-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2905926
6-(2,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2926613
6-(2-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 3158354
6-(4-Methoxyphenyl)-5-nitropiperidin-2-one
CID 3158364
6-(3,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317222
6-(2,3-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317226
6-(3-Methoxyphenyl)-5-nitropiperidin-2-one
CID 544460
6-(2-Methoxyphenyl)-5-nitropiperidin-2-one
CID 2731813
6-(2-Butoxyphenyl)-5-nitropiperidin-2-one
CID 2906658
5-Nitro-6-(4-propoxyphenyl)piperidin-2-one
CID 2927323
6-(4-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 2936991

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one?
The IUPAC name of (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one (CID 705361) is (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one.
What is the SMILES notation for (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one?
The canonical SMILES for (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one is CC(C)Oc1ccccc1[C@H]1NC(=O)CC[C@@H]1[N+](=O)[O-].
What is the InChIKey of (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one?
The InChIKey is GZKUGDIHWJPWNL-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)20-12-6-4-3-5-10(12)14-11(16(18)19)7-8-13(17)15-14/h3-6,9,11,14H,7-8H2,1-2H3,(H,15,17)/t11-,14+/m0/s1.
What are the key properties of (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one?
(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one has a molecular weight of 278.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one is sourced from PubChem (CID 705361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).