(1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one

C9H13NO4 — CID 11830411

IUPAC(1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
SMILESCC1(C)O[C@@H]2[C@@H](CN3C(=O)OC[C@@H]23)O1
InChIInChI=1S/C9H13NO4/c1-9(2)13-6-3-10-5(7(6)14-9)4-12-8(10)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyPWKNYNYKRYZDDP-XVMARJQXSA-N
MW199.21 g/mol
LogP0.34
Rot. Bonds

About (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one

(1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one (PubChem CID 11830411) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
PubChem CID11830411
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
SMILESCC1(C)O[C@@H]2[C@@H](CN3C(=O)OC[C@@H]23)O1
InChIInChI=1S/C9H13NO4/c1-9(2)13-6-3-10-5(7(6)14-9)4-12-8(10)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyPWKNYNYKRYZDDP-XVMARJQXSA-N
XLogP0.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one with MolForge

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Related Compounds

(1R,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
CID 11557477
(1R,2S,6R,11R)-4,4,11-trimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one
CID 177698843
tert-butyl (4R,6aR)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 118696007
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 174234405
ethyl (3aS,4R,6aR)-4-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 174234421
(S)-Dihydro-1'H-spiro[[1,3]dioxolane-2,6'-pyrrolo[1,2-C]oxazol]-3'(5'H)-one
CID 71743232
Spiro[1,3-dioxolane-2,6'-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole]-3'-one
CID 78166493
[(6R,7S)-7-acetyloxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl] acetate
CID 102422831
ethyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 175956618
methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 177415519
methyl (3aR,4R,6aS)-4-(acetyloxymethyl)-2,2-diethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 177415652

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one?
The IUPAC name of (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one (CID 11830411) is (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one.
What is the SMILES notation for (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one?
The canonical SMILES for (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one is CC1(C)O[C@@H]2[C@@H](CN3C(=O)OC[C@@H]23)O1.
What is the InChIKey of (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one?
The InChIKey is PWKNYNYKRYZDDP-XVMARJQXSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)13-6-3-10-5(7(6)14-9)4-12-8(10)11/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one?
(1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one has a molecular weight of 199.21 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-4,4-dimethyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-9-one is sourced from PubChem (CID 11830411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).