[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone

C21H29NO2 — CID 124809448

IUPAC[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILESCc1ccccc1OC[C@@H]1CCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)C1
InChIInChI=1S/C21H29NO2/c1-15-7-2-5-11-19(15)24-14-16-8-6-12-22(13-16)21(23)20-17-9-3-4-10-18(17)20/h2,5,7,11,16-18,20H,3-4,6,8-10,12-14H2,1H3/t16-,17-,18-/m1/s1
InChIKeyPDHRRNVHIMWYKG-KZNAEPCWSA-N
MW327.47 g/mol
LogP4.05
Rot. Bonds4

About [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone

[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone (PubChem CID 124809448) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
PubChem CID124809448
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILESCc1ccccc1OC[C@@H]1CCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)C1
InChIInChI=1S/C21H29NO2/c1-15-7-2-5-11-19(15)24-14-16-8-6-12-22(13-16)21(23)20-17-9-3-4-10-18(17)20/h2,5,7,11,16-18,20H,3-4,6,8-10,12-14H2,1H3/t16-,17-,18-/m1/s1
InChIKeyPDHRRNVHIMWYKG-KZNAEPCWSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
CID 46972140
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
CID 51586936
1-(cyclopentylmethoxy)-2-methylbenzene
CID 59117156
3-[(2-methylphenoxy)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991912
[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[(3R)-1-(2-pyridin-2-ylethyl)piperidin-3-yl]methanone
CID 92562113
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(3-methyl-2-phenylimidazo[4,5-b]pyrazin-5-yl)methanone
CID 166104821
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone (CID 124809448) is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone is Cc1ccccc1OC[C@@H]1CCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)C1.
What is the InChIKey of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The InChIKey is PDHRRNVHIMWYKG-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H29NO2/c1-15-7-2-5-11-19(15)24-14-16-8-6-12-22(13-16)21(23)20-17-9-3-4-10-18(17)20/h2,5,7,11,16-18,20H,3-4,6,8-10,12-14H2,1H3/t16-,17-,18-/m1/s1.
What are the key properties of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone has a molecular weight of 327.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124809448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).