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

C13H16N2O5 — CID 107224214

IUPAC1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O5/c16-11-4-2-6-14(8-11)13(17)9-20-12-5-1-3-10(7-12)15(18)19/h1,3,5,7,11,16H,2,4,6,8-9H2/t11-/m0/s1
InChIKeyPKFVJKZNCGPLKF-NSHDSACASA-N
MW280.28 g/mol
LogP0.96
Rot. Bonds4

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

1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone (PubChem CID 107224214) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
PubChem CID107224214
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O5/c16-11-4-2-6-14(8-11)13(17)9-20-12-5-1-3-10(7-12)15(18)19/h1,3,5,7,11,16H,2,4,6,8-9H2/t11-/m0/s1
InChIKeyPKFVJKZNCGPLKF-NSHDSACASA-N
XLogP0.96
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 46472990
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390762
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 99807755
2-(4-ethoxyphenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224272
1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 51937724
1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one
CID 173279426
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone (CID 107224214) is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)N1CCC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
The InChIKey is PKFVJKZNCGPLKF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O5/c16-11-4-2-6-14(8-11)13(17)9-20-12-5-1-3-10(7-12)15(18)19/h1,3,5,7,11,16H,2,4,6,8-9H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone has a molecular weight of 280.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 107224214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).