1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone

C13H16N2O4 — CID 103730598

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1(O)CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O4/c1-13(17)6-7-14(9-13)12(16)8-10-2-4-11(5-3-10)15(18)19/h2-5,17H,6-9H2,1H3
InChIKeyWMLLNXPHGCMMII-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.12
Rot. Bonds3

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 103730598) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID103730598
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1(O)CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O4/c1-13(17)6-7-14(9-13)12(16)8-10-2-4-11(5-3-10)15(18)19/h2-5,17H,6-9H2,1H3
InChIKeyWMLLNXPHGCMMII-UHFFFAOYSA-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

4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone (CID 103730598) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone is CC1(O)CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is WMLLNXPHGCMMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(17)6-7-14(9-13)12(16)8-10-2-4-11(5-3-10)15(18)19/h2-5,17H,6-9H2,1H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone?
1-(3-hydroxy-3-methylpyrrolidin-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-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 103730598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).