5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one

C12H22ClNO2 — CID 107390996

IUPAC5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
SMILESCOC1(C)CCCN(C(=O)CCCCCl)C1
InChIInChI=1S/C12H22ClNO2/c1-12(16-2)7-5-9-14(10-12)11(15)6-3-4-8-13/h3-10H2,1-2H3
InChIKeyNYMUGMDWLNJHJQ-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.42
Rot. Bonds5

About 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one

5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one (PubChem CID 107390996) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
PubChem CID107390996
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Name5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
SMILESCOC1(C)CCCN(C(=O)CCCCCl)C1
InChIInChI=1S/C12H22ClNO2/c1-12(16-2)7-5-9-14(10-12)11(15)6-3-4-8-13/h3-10H2,1-2H3
InChIKeyNYMUGMDWLNJHJQ-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
CID 107910812
4-amino-1-(3-methoxy-3-methylpiperidin-1-yl)butan-1-one
CID 107392361
2-methoxy-1-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107395939
3-(4-aminocyclohexyl)-1-(3-methoxy-3-methylpiperidin-1-yl)propan-1-one
CID 107395786
1-(3-methoxy-3-methylpiperidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 107392526
(1-aminocyclopentyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392358
1-(3-methoxy-3-methylpiperidin-1-yl)-2-pyrrolidin-3-ylethanone
CID 107392439
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
1-(3-methoxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 107390999
3-methoxy-3-methylpiperidine-1-carbohydrazide
CID 107394148
2,2-difluoro-1-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107395949
2-hydroxyethyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 107395946

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one (CID 107390996) is 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one is COC1(C)CCCN(C(=O)CCCCCl)C1.
What is the InChIKey of 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
The InChIKey is NYMUGMDWLNJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-12(16-2)7-5-9-14(10-12)11(15)6-3-4-8-13/h3-10H2,1-2H3.
What are the key properties of 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one?
5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 247.77 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 107390996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).