(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one

C18H27NO3 — CID 28571684

IUPAC(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)N1CCCC(C)(C)C1
InChIInChI=1S/C18H27NO3/c1-5-16(22-15-9-6-8-14(12-15)21-4)17(20)19-11-7-10-18(2,3)13-19/h6,8-9,12,16H,5,7,10-11,13H2,1-4H3/t16-/m0/s1
InChIKeyFPLIRBSCDGXSMU-INIZCTEOSA-N
MW305.42 g/mol
LogP3.50
Rot. Bonds5

About (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one

(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one (PubChem CID 28571684) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
PubChem CID28571684
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)N1CCCC(C)(C)C1
InChIInChI=1S/C18H27NO3/c1-5-16(22-15-9-6-8-14(12-15)21-4)17(20)19-11-7-10-18(2,3)13-19/h6,8-9,12,16H,5,7,10-11,13H2,1-4H3/t16-/m0/s1
InChIKeyFPLIRBSCDGXSMU-INIZCTEOSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 92646146
ethyl 4-[(2R)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carboxylate
CID 92684270
4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
CID 99956942
methyl 1-[2-(3-methoxyphenoxy)butanoyl]piperidine-4-carboxylate
CID 46763822
(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 94019783
(2R)-2-(3-methoxyphenoxy)butanoate
CID 7022552
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(3-methoxyphenoxy)-N,N-dimethylbutanamide
CID 46778420
(2R)-N,N-diethyl-2-(3-methoxyphenoxy)butanamide
CID 99950238
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methoxyphenoxy)butanamide
CID 28632970
2-(3-methoxyphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 46764443
1-[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]-2,2-diphenylethanone
CID 11632745

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one?
The IUPAC name of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one (CID 28571684) is (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one?
The canonical SMILES for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one is CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCCC(C)(C)C1.
What is the InChIKey of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one?
The InChIKey is FPLIRBSCDGXSMU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-16(22-15-9-6-8-14(12-15)21-4)17(20)19-11-7-10-18(2,3)13-19/h6,8-9,12,16H,5,7,10-11,13H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one?
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one has a molecular weight of 305.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 28571684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).