[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone

C16H19NO3 — CID 167841638

IUPAC[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCC(C(=O)c3ccccc3)CC2)CO1
InChIInChI=1S/C16H19NO3/c1-16(11-20-16)15(19)17-9-7-13(8-10-17)14(18)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyXMBVRFFRVYDDKY-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.90
Rot. Bonds3

About [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone

[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone (PubChem CID 167841638) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone
PubChem CID167841638
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCC(C(=O)c3ccccc3)CC2)CO1
InChIInChI=1S/C16H19NO3/c1-16(11-20-16)15(19)17-9-7-13(8-10-17)14(18)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyXMBVRFFRVYDDKY-UHFFFAOYSA-N
XLogP1.90
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[1-(1-aminocyclohexanecarbonyl)piperidin-4-yl]-phenylmethanone;hydrochloride
CID 119276681
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[1-[4-(methoxymethyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone;hydrochloride
CID 120619483
[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 38175380
[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18143330
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
3-amino-1-(4-benzoylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119699766
1-(4-benzoylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 119699755
1-(4-benzoylpiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 78840764
4-benzoyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)piperidine-1-carboxamide
CID 55809321
[1-(3-aminobenzoyl)piperidin-4-yl]-phenylmethanone
CID 119699757

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone (CID 167841638) is [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone is CC1(C(=O)N2CCC(C(=O)c3ccccc3)CC2)CO1.
What is the InChIKey of [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone?
The InChIKey is XMBVRFFRVYDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(11-20-16)15(19)17-9-7-13(8-10-17)14(18)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone?
[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone has a molecular weight of 273.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 167841638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).