(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one

C10H17NO3 — CID 102031109

IUPAC(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one
SMILESCC1(C)OCC[C@@H]2NC(=O)[C@@H]2CCO1
InChIInChI=1S/C10H17NO3/c1-10(2)13-5-3-7-8(4-6-14-10)11-9(7)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyBTCGHGKRBCPVEU-SFYZADRCSA-N
MW199.25 g/mol
LogP0.66
Rot. Bonds

About (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one

(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one (PubChem CID 102031109) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one.

Molecular Properties

Compound Name(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one
PubChem CID102031109
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one
SMILESCC1(C)OCC[C@@H]2NC(=O)[C@@H]2CCO1
InChIInChI=1S/C10H17NO3/c1-10(2)13-5-3-7-8(4-6-14-10)11-9(7)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyBTCGHGKRBCPVEU-SFYZADRCSA-N
XLogP0.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one with MolForge

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Related Compounds

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CID 549320
(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
CID 11646502
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
(11S)-11-methyl-9,12-diazabicyclo[6.5.0]tridecane-10,13-dione
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3,3-dimethyl-6-azabicyclo[3.2.0]heptan-7-one
CID 130019879
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
2,2,6,6-tetramethyl-1,3-dioxocane
CID 100919422
2,2-dimethyl-4-azatricyclo[4.2.1.03,7]nonan-5-one
CID 131966011
(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10490289
2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 10953638
(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
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(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 55287478

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one?
The IUPAC name of (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one (CID 102031109) is (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one.
What is the SMILES notation for (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one?
The canonical SMILES for (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one is CC1(C)OCC[C@@H]2NC(=O)[C@@H]2CCO1.
What is the InChIKey of (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one?
The InChIKey is BTCGHGKRBCPVEU-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2)13-5-3-7-8(4-6-14-10)11-9(7)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one?
(1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one has a molecular weight of 199.25 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5,5-dimethyl-4,6-dioxa-10-azabicyclo[7.2.0]undecan-11-one is sourced from PubChem (CID 102031109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).