(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one

C18H23NO4 — CID 10781741

IUPAC(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESO=C1[C@H]2CCC3(C[C@H]([C@@H]2CO)N1Cc1ccccc1)OCCO3
InChIInChI=1S/C18H23NO4/c20-12-15-14-6-7-18(22-8-9-23-18)10-16(15)19(17(14)21)11-13-4-2-1-3-5-13/h1-5,14-16,20H,6-12H2/t14-,15+,16+/m0/s1
InChIKeyOLOUVUFSZWIZFL-ARFHVFGLSA-N
MW317.38 g/mol
LogP1.55
Rot. Bonds3

About (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one

(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (PubChem CID 10781741) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.

Molecular Properties

Compound Name(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
PubChem CID10781741
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESO=C1[C@H]2CCC3(C[C@H]([C@@H]2CO)N1Cc1ccccc1)OCCO3
InChIInChI=1S/C18H23NO4/c20-12-15-14-6-7-18(22-8-9-23-18)10-16(15)19(17(14)21)11-13-4-2-1-3-5-13/h1-5,14-16,20H,6-12H2/t14-,15+,16+/m0/s1
InChIKeyOLOUVUFSZWIZFL-ARFHVFGLSA-N
XLogP1.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one with MolForge

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Related Compounds

{(3r,3Ar,4r,5s,6as)-5-(acetyloxy)-3-hydroxy-1-oxo-2-[(1s)-1-phenylethyl]octahydrocyclopenta[c]-pyrrol-4-yl}methyl acetate
CID 129759574
5-Hydroxy-1-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylpyrrolidin-2-one
CID 134877369
1-benzyl-5(S)-hydroxymethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)ethyl]-pyrrolidin-2-one
CID 18394780
1-Benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 22008801
(1S,5S)-7-Hydroxy-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.3.0]octan-1-ylcarboxylic acid tert-butyl ester
CID 67491063
tert-butyl (3aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67491064
(1'S,6'R,9'R)-7'-benzyl-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10592610
(1S,4S,7R,8R)-6-benzyl-1-hydroxy-10-oxa-6-azatricyclo[5.3.1.04,8]undecan-5-one
CID 10635979
(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10685550
(1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione
CID 10733041
(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10804394
tert-butyl 5-hydroxy-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 77301769

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The IUPAC name of (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (CID 10781741) is (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.
What is the SMILES notation for (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The canonical SMILES for (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is O=C1[C@H]2CCC3(C[C@H]([C@@H]2CO)N1Cc1ccccc1)OCCO3.
What is the InChIKey of (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The InChIKey is OLOUVUFSZWIZFL-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H23NO4/c20-12-15-14-6-7-18(22-8-9-23-18)10-16(15)19(17(14)21)11-13-4-2-1-3-5-13/h1-5,14-16,20H,6-12H2/t14-,15+,16+/m0/s1.
What are the key properties of (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
(1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one has a molecular weight of 317.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R,9'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is sourced from PubChem (CID 10781741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).