1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone

C13H16N2O4 — CID 107224880

IUPAC1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O4/c16-12-2-1-7-14(9-12)13(17)8-10-3-5-11(6-4-10)15(18)19/h3-6,12,16H,1-2,7-9H2/t12-/m0/s1
InChIKeyVRKHAHCGXPWIMU-LBPRGKRZSA-N
MW264.28 g/mol
LogP1.12
Rot. Bonds3

About 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone

1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 107224880) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID107224880
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O4/c16-12-2-1-7-14(9-12)13(17)8-10-3-5-11(6-4-10)15(18)19/h3-6,12,16H,1-2,7-9H2/t12-/m0/s1
InChIKeyVRKHAHCGXPWIMU-LBPRGKRZSA-N
XLogP1.12
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.12
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

1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 78824612
2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
2-[4-(difluoromethoxy)phenyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393280
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 107224880) is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is VRKHAHCGXPWIMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12-2-1-7-14(9-12)13(17)8-10-3-5-11(6-4-10)15(18)19/h3-6,12,16H,1-2,7-9H2/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 264.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 107224880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).