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

C17H19NO4 — CID 10733041

IUPAC(1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione
SMILESO=C1[C@@H]2CCC3(C[C@H]1N(Cc1ccccc1)C2=O)OCCO3
InChIInChI=1S/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(15)18(16(13)20)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+/m0/s1
InChIKeySOKAVRRIGYZMMN-UONOGXRCSA-N
MW301.34 g/mol
LogP1.51
Rot. Bonds2

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

(1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione (PubChem CID 10733041) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione.

Molecular Properties

Compound Name(1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione
PubChem CID10733041
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione
SMILESO=C1[C@@H]2CCC3(C[C@H]1N(Cc1ccccc1)C2=O)OCCO3
InChIInChI=1S/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(15)18(16(13)20)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+/m0/s1
InChIKeySOKAVRRIGYZMMN-UONOGXRCSA-N
XLogP1.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
Ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
CID 70232712
8'-Benzylspiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]-6',7'-dione
CID 436128
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)-iodomethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394781
1-Benzyl-5-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 22008774
1,5-Dibenzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 22008780
1-Benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 22008781
(3S,5R)-1-benzyl-5-ethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 59951644
(3S,5S)-5-benzyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-oxopropyl)pyrrolidin-2-one
CID 59951651
(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

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione?
The IUPAC name of (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione (CID 10733041) is (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione.
What is the SMILES notation for (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione?
The canonical SMILES for (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione is O=C1[C@@H]2CCC3(C[C@H]1N(Cc1ccccc1)C2=O)OCCO3.
What is the InChIKey of (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione?
The InChIKey is SOKAVRRIGYZMMN-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(15)18(16(13)20)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+/m0/s1.
What are the key properties of (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione?
(1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione has a molecular weight of 301.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R)-7'-benzylspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8',9'-dione is sourced from PubChem (CID 10733041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).