[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

C19H26N2O2 — CID 124811526

IUPAC[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(CN2C[C@H]3C[C@@H](C(=O)N4CCCC4)[C@@H](C2)O3)cc1
InChIInChI=1S/C19H26N2O2/c1-14-4-6-15(7-5-14)11-20-12-16-10-17(18(13-20)23-16)19(22)21-8-2-3-9-21/h4-7,16-18H,2-3,8-13H2,1H3/t16-,17-,18-/m1/s1
InChIKeyBMQNCDQDHVKOGF-KZNAEPCWSA-N
MW314.43 g/mol
LogP2.21
Rot. Bonds3

About [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124811526) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID124811526
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(CN2C[C@H]3C[C@@H](C(=O)N4CCCC4)[C@@H](C2)O3)cc1
InChIInChI=1S/C19H26N2O2/c1-14-4-6-15(7-5-14)11-20-12-16-10-17(18(13-20)23-16)19(22)21-8-2-3-9-21/h4-7,16-18H,2-3,8-13H2,1H3/t16-,17-,18-/m1/s1
InChIKeyBMQNCDQDHVKOGF-KZNAEPCWSA-N
XLogP2.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
(1R,5S,6S)-3-[(4-methylphenyl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851078
[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155565797
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
[(1R,5S,6S)-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826747
(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
[3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 131640428
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
[(4S,4aS,7aS)-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022736
[(3aR,4S,7aR)-6-[(4-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 124796612

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 124811526) is [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(CN2C[C@H]3C[C@@H](C(=O)N4CCCC4)[C@@H](C2)O3)cc1.
What is the InChIKey of [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BMQNCDQDHVKOGF-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-4-6-15(7-5-14)11-20-12-16-10-17(18(13-20)23-16)19(22)21-8-2-3-9-21/h4-7,16-18H,2-3,8-13H2,1H3/t16-,17-,18-/m1/s1.
What are the key properties of [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 314.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124811526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).