(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one

C18H25NO3 — CID 95279843

IUPAC(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one
SMILESCc1ccc(OC2CCN([C@@H]3C[C@H](C)OC3=O)CC2)cc1C
InChIInChI=1S/C18H25NO3/c1-12-4-5-16(10-13(12)2)22-15-6-8-19(9-7-15)17-11-14(3)21-18(17)20/h4-5,10,14-15,17H,6-9,11H2,1-3H3/t14-,17+/m0/s1
InChIKeyYYTNAFLVWLWBIH-WMLDXEAASA-N
MW303.40 g/mol
LogP2.85
Rot. Bonds3

About (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one

(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one (PubChem CID 95279843) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one
PubChem CID95279843
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one
SMILESCc1ccc(OC2CCN([C@@H]3C[C@H](C)OC3=O)CC2)cc1C
InChIInChI=1S/C18H25NO3/c1-12-4-5-16(10-13(12)2)22-15-6-8-19(9-7-15)17-11-14(3)21-18(17)20/h4-5,10,14-15,17H,6-9,11H2,1-3H3/t14-,17+/m0/s1
InChIKeyYYTNAFLVWLWBIH-WMLDXEAASA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-thiomorpholin-4-yloxolan-2-one
CID 130660513
(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
CID 124507229
3-(3,4-dimethylphenoxy)cyclobutan-1-one
CID 66366173
(5S)-5-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 129368292
[(1R,3S)-3-aminocyclopentyl]-[4-(3,4-dimethylphenoxy)piperidin-1-yl]methanone
CID 124698060
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 55803881
1-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 78891391
4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]-1-methylpiperidin-2-one
CID 56814296
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56814293
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120926045
2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole
CID 124734393
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78895879

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one (CID 95279843) is (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one is Cc1ccc(OC2CCN([C@@H]3C[C@H](C)OC3=O)CC2)cc1C.
What is the InChIKey of (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one?
The InChIKey is YYTNAFLVWLWBIH-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-4-5-16(10-13(12)2)22-15-6-8-19(9-7-15)17-11-14(3)21-18(17)20/h4-5,10,14-15,17H,6-9,11H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one?
(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one has a molecular weight of 303.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 95279843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).