(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one

C23H27NO5 — CID 51586614

IUPAC(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cccc(OC[C@@H]2CCCN(C(=O)[C@H](C)Oc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C23H27NO5/c1-16-5-3-7-19(11-16)26-14-18-6-4-10-24(13-18)23(25)17(2)29-20-8-9-21-22(12-20)28-15-27-21/h3,5,7-9,11-12,17-18H,4,6,10,13-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyKBKZBAXJKWAPEY-ZWKOTPCHSA-N
MW397.47 g/mol
LogP3.81
Rot. Bonds6

About (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one

(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one (PubChem CID 51586614) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
PubChem CID51586614
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cccc(OC[C@@H]2CCCN(C(=O)[C@H](C)Oc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C23H27NO5/c1-16-5-3-7-19(11-16)26-14-18-6-4-10-24(13-18)23(25)17(2)29-20-8-9-21-22(12-20)28-15-27-21/h3,5,7-9,11-12,17-18H,4,6,10,13-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyKBKZBAXJKWAPEY-ZWKOTPCHSA-N
XLogP3.81
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110638509
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 39854933
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184
3-[(3R)-3-[(3-methylphenoxy)methyl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 51586625
1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121059887
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70734020
2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 45147871
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one (CID 51586614) is (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one is Cc1cccc(OC[C@@H]2CCCN(C(=O)[C@H](C)Oc3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is KBKZBAXJKWAPEY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-5-3-7-19(11-16)26-14-18-6-4-10-24(13-18)23(25)17(2)29-20-8-9-21-22(12-20)28-15-27-21/h3,5,7-9,11-12,17-18H,4,6,10,13-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one?
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 397.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51586614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).