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

C17H21NO4 — CID 10804394

IUPAC(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESO=C1[C@H]2CCC3(C[C@H]([C@H]2O)N1Cc1ccccc1)OCCO3
InChIInChI=1S/C17H21NO4/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/h1-5,13-15,19H,6-11H2/t13-,14+,15-/m0/s1
InChIKeyQTDCONIMQRBDGZ-ZNMIVQPWSA-N
MW303.36 g/mol
LogP1.30
Rot. Bonds2

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

(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (PubChem CID 10804394) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.

Molecular Properties

Compound Name(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
PubChem CID10804394
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESO=C1[C@H]2CCC3(C[C@H]([C@H]2O)N1Cc1ccccc1)OCCO3
InChIInChI=1S/C17H21NO4/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/h1-5,13-15,19H,6-11H2/t13-,14+,15-/m0/s1
InChIKeyQTDCONIMQRBDGZ-ZNMIVQPWSA-N
XLogP1.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(4R)-4-benzyl-3-[(2R,3S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
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(4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 67148891
(1'S,6'R,9'R)-7'-benzyl-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
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(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'R)-7'-benzyl-9'-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10781741
(4R)-4-benzyl-3-[(2R,3S,4S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 10862105
(4R)-4-benzyl-3-[(2R,3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10959786
(1R,2S,3S,7S,8R,9S)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one
CID 11135493

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The IUPAC name of (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) is (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.
What is the SMILES notation for (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The canonical SMILES for (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is O=C1[C@H]2CCC3(C[C@H]([C@H]2O)N1Cc1ccccc1)OCCO3.
What is the InChIKey of (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The InChIKey is QTDCONIMQRBDGZ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H21NO4/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/h1-5,13-15,19H,6-11H2/t13-,14+,15-/m0/s1.
What are the key properties of (1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one has a molecular weight of 303.36 g/mol, XLogP of 1.30, 2 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'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is sourced from PubChem (CID 10804394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).