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

C18H21NO3 — CID 10685550

IUPAC(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESC=C1[C@@H]2CCC3(C[C@H]1N(Cc1ccccc1)C2=O)OCCO3
InChIInChI=1S/C18H21NO3/c1-13-15-7-8-18(21-9-10-22-18)11-16(13)19(17(15)20)12-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2/t15-,16+/m0/s1
InChIKeyAQEAWWSQLHTKOZ-JKSUJKDBSA-N
MW299.37 g/mol
LogP2.50
Rot. Bonds2

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

(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (PubChem CID 10685550) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.

Molecular Properties

Compound Name(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
PubChem CID10685550
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESC=C1[C@@H]2CCC3(C[C@H]1N(Cc1ccccc1)C2=O)OCCO3
InChIInChI=1S/C18H21NO3/c1-13-15-7-8-18(21-9-10-22-18)11-16(13)19(17(15)20)12-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2/t15-,16+/m0/s1
InChIKeyAQEAWWSQLHTKOZ-JKSUJKDBSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3(S)-(3-Fluorophenyl)-3-(3-[3-(2-methyl-[1,3]dioxolan-2-yl)-propyl]-2-oxo-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 15453760
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 59963910
Ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
CID 70232712
(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 53494485
1-[1-(3-Fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 20674648
1-benzyl-5(R)-methyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394777
1-benzyl-5(S)-benzyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394779
1-benzyl-5(S)-hydroxymethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)ethyl]-pyrrolidin-2-one
CID 18394780
1-benzyl-5(S)-iodomethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394781
5(S)-benzyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394801
1-Benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 20641776
5-Benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 22008760

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The IUPAC name of (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (CID 10685550) is (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.
What is the SMILES notation for (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The canonical SMILES for (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is C=C1[C@@H]2CCC3(C[C@H]1N(Cc1ccccc1)C2=O)OCCO3.
What is the InChIKey of (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The InChIKey is AQEAWWSQLHTKOZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-15-7-8-18(21-9-10-22-18)11-16(13)19(17(15)20)12-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2/t15-,16+/m0/s1.
What are the key properties of (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
(1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one has a molecular weight of 299.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R)-7'-benzyl-9'-methylidenespiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is sourced from PubChem (CID 10685550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).