[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone

C21H29NO3 — CID 97220931

IUPAC[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone
SMILESCOc1ccccc1C[C@@H]1CCCN(C(=O)[C@H]2CC23CCOCC3)C1
InChIInChI=1S/C21H29NO3/c1-24-19-7-3-2-6-17(19)13-16-5-4-10-22(15-16)20(23)18-14-21(18)8-11-25-12-9-21/h2-3,6-7,16,18H,4-5,8-15H2,1H3/t16-,18+/m0/s1
InChIKeyCHOSOQBSBPUJAK-FUHWJXTLSA-N
MW343.47 g/mol
LogP3.29
Rot. Bonds4

About [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone

[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone (PubChem CID 97220931) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone
PubChem CID97220931
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone
SMILESCOc1ccccc1C[C@@H]1CCCN(C(=O)[C@H]2CC23CCOCC3)C1
InChIInChI=1S/C21H29NO3/c1-24-19-7-3-2-6-17(19)13-16-5-4-10-22(15-16)20(23)18-14-21(18)8-11-25-12-9-21/h2-3,6-7,16,18H,4-5,8-15H2,1H3/t16-,18+/m0/s1
InChIKeyCHOSOQBSBPUJAK-FUHWJXTLSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone with MolForge

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Related Compounds

[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95174845
1-[3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 75375614
1-[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 95906930
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95174843
(1-aminocyclopropyl)-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 119769086
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120791673
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637848
[3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 84583530
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
2-(2-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)acetamide
CID 122276372
6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone?
The IUPAC name of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone (CID 97220931) is [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone?
The canonical SMILES for [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone is COc1ccccc1C[C@@H]1CCCN(C(=O)[C@H]2CC23CCOCC3)C1.
What is the InChIKey of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone?
The InChIKey is CHOSOQBSBPUJAK-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H29NO3/c1-24-19-7-3-2-6-17(19)13-16-5-4-10-22(15-16)20(23)18-14-21(18)8-11-25-12-9-21/h2-3,6-7,16,18H,4-5,8-15H2,1H3/t16-,18+/m0/s1.
What are the key properties of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone?
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone has a molecular weight of 343.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 97220931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).