1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one

C14H24ClNO2 — CID 102961397

IUPAC1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
SMILESCC1CCN(C(=O)CCC2CCCCO2)CC1Cl
InChIInChI=1S/C14H24ClNO2/c1-11-7-8-16(10-13(11)15)14(17)6-5-12-4-2-3-9-18-12/h11-13H,2-10H2,1H3
InChIKeyUBIIKJVCUDJNGO-UHFFFAOYSA-N
MW273.80 g/mol
LogP2.81
Rot. Bonds3

About 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one

1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one (PubChem CID 102961397) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
PubChem CID102961397
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
SMILESCC1CCN(C(=O)CCC2CCCCO2)CC1Cl
InChIInChI=1S/C14H24ClNO2/c1-11-7-8-16(10-13(11)15)14(17)6-5-12-4-2-3-9-18-12/h11-13H,2-10H2,1H3
InChIKeyUBIIKJVCUDJNGO-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 80667375
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
2-[(2R)-4-[3-[(2R)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515315
2-[(2R)-4-[3-[(2S)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515314
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
methyl (3S)-1-[3-(oxan-2-yl)propanoyl]piperidine-3-carboxylate
CID 78954860
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile
CID 78954933

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one (CID 102961397) is 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one is CC1CCN(C(=O)CCC2CCCCO2)CC1Cl.
What is the InChIKey of 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is UBIIKJVCUDJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO2/c1-11-7-8-16(10-13(11)15)14(17)6-5-12-4-2-3-9-18-12/h11-13H,2-10H2,1H3.
What are the key properties of 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one?
1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 273.80 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 102961397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).