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

C12H19NO4 — CID 10490289

IUPAC(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESCOC[C@@H]1[C@@H]2CCC3(C[C@H]1NC2=O)OCCO3
InChIInChI=1S/C12H19NO4/c1-15-7-9-8-2-3-12(16-4-5-17-12)6-10(9)13-11(8)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10+/m0/s1
InChIKeyHKDXNIDCOFQOHC-IVZWLZJFSA-N
MW241.29 g/mol
LogP0.29
Rot. Bonds2

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

(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (PubChem CID 10490289) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one.

Molecular Properties

Compound Name(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
PubChem CID10490289
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
SMILESCOC[C@@H]1[C@@H]2CCC3(C[C@H]1NC2=O)OCCO3
InChIInChI=1S/C12H19NO4/c1-15-7-9-8-2-3-12(16-4-5-17-12)6-10(9)13-11(8)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10+/m0/s1
InChIKeyHKDXNIDCOFQOHC-IVZWLZJFSA-N
XLogP0.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3'R,4'aR,8'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 134922479
3-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-1-one
CID 167580346
7-methoxy-1,4-dioxaspiro[4.5]decan-8-one
CID 123852944
10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one
CID 177206907
(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one
CID 102031109
7-ethylsulfonyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64646772
3'-(methoxymethyl)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]
CID 70361014
spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
CID 13062431
methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 131727250
(8R)-1,4-dioxaspiro[4.4]nonan-8-amine
CID 95431886
7-(3-methoxypropoxy)-1,4-dioxaspiro[4.5]decan-8-amine
CID 54936727
7-N-(2-methoxyethyl)-7-N-methyl-1,4-dioxaspiro[4.5]decane-7,8-diamine
CID 61427088

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The IUPAC name of (1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one (CID 10490289) is (1'S,6'R,9'R)-9'-(methoxymethyl)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)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The canonical SMILES for (1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is COC[C@@H]1[C@@H]2CCC3(C[C@H]1NC2=O)OCCO3.
What is the InChIKey of (1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
The InChIKey is HKDXNIDCOFQOHC-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H19NO4/c1-15-7-9-8-2-3-12(16-4-5-17-12)6-10(9)13-11(8)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10+/m0/s1.
What are the key properties of (1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one?
(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one has a molecular weight of 241.29 g/mol, XLogP of 0.29, 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'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one is sourced from PubChem (CID 10490289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).