[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

C19H26N2O2 — CID 98779918

IUPAC[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]1O2)N1CCCC1
InChIInChI=1S/C19H26N2O2/c22-19(21-9-4-5-10-21)17-12-16-13-20(14-18(17)23-16)11-8-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17+,18+/m0/s1
InChIKeyXULWVXBUAKIFQZ-RCCFBDPRSA-N
MW314.43 g/mol
LogP1.94
Rot. Bonds4

About [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 98779918) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID98779918
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]1O2)N1CCCC1
InChIInChI=1S/C19H26N2O2/c22-19(21-9-4-5-10-21)17-12-16-13-20(14-18(17)23-16)11-8-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17+,18+/m0/s1
InChIKeyXULWVXBUAKIFQZ-RCCFBDPRSA-N
XLogP1.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 124811526
[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155565797
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
[(2R,3aS,7aR)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366906
[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 98790873
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
CID 54116015
[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022738
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
[(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,6R)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 133140185

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 98779918) is [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]1O2)N1CCCC1.
What is the InChIKey of [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XULWVXBUAKIFQZ-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-19(21-9-4-5-10-21)17-12-16-13-20(14-18(17)23-16)11-8-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17+,18+/m0/s1.
What are the key properties of [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 314.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 98779918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).