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

C20H22N2O4 — CID 99807755

IUPAC1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESC[C@@]1(c2ccccc2)CCCN(C(=O)COc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H22N2O4/c1-20(16-7-3-2-4-8-16)11-6-12-21(15-20)19(23)14-26-18-10-5-9-17(13-18)22(24)25/h2-5,7-10,13H,6,11-12,14-15H2,1H3/t20-/m1/s1
InChIKeyZYWJRFGUNBJAQE-HXUWFJFHSA-N
MW354.41 g/mol
LogP3.55
Rot. Bonds5

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

1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone (PubChem CID 99807755) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
PubChem CID99807755
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
SMILESC[C@@]1(c2ccccc2)CCCN(C(=O)COc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H22N2O4/c1-20(16-7-3-2-4-8-16)11-6-12-21(15-20)19(23)14-26-18-10-5-9-17(13-18)22(24)25/h2-5,7-10,13H,6,11-12,14-15H2,1H3/t20-/m1/s1
InChIKeyZYWJRFGUNBJAQE-HXUWFJFHSA-N
XLogP3.55
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
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-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 46472990
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
CID 38113514
2-(cyclopropylmethylamino)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
CID 119786969
N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-4-methyl-4-phenylazepane-1-carboxamide
CID 126796479
4-amino-3-methoxy-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 120592389

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone (CID 99807755) is 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone is C[C@@]1(c2ccccc2)CCCN(C(=O)COc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
The InChIKey is ZYWJRFGUNBJAQE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(16-7-3-2-4-8-16)11-6-12-21(15-20)19(23)14-26-18-10-5-9-17(13-18)22(24)25/h2-5,7-10,13H,6,11-12,14-15H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone?
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone has a molecular weight of 354.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 99807755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).