(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one

C13H21NO3 — CID 7106886

IUPAC(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one
SMILESCC1(C)OCCN2C(=O)O[C@]3(C)CC[C@H]1[C@@]23C
InChIInChI=1S/C13H21NO3/c1-11(2)9-5-6-12(3)13(9,4)14(7-8-16-11)10(15)17-12/h9H,5-8H2,1-4H3/t9-,12-,13-/m1/s1
InChIKeyZWWCSLNKKSSOED-OASPWFOLSA-N
MW239.31 g/mol
LogP2.17
Rot. Bonds

About (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one

(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one (PubChem CID 7106886) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one.

Molecular Properties

Compound Name(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one
PubChem CID7106886
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one
SMILESCC1(C)OCCN2C(=O)O[C@]3(C)CC[C@H]1[C@@]23C
InChIInChI=1S/C13H21NO3/c1-11(2)9-5-6-12(3)13(9,4)14(7-8-16-11)10(15)17-12/h9H,5-8H2,1-4H3/t9-,12-,13-/m1/s1
InChIKeyZWWCSLNKKSSOED-OASPWFOLSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
CID 13068807
3-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl]propanamide
CID 7321625
2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate
CID 3909775
(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one
CID 98135413
(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
CID 98102820
3-(2,2-dimethyloxolan-3-yl)-5-methylimidazolidin-4-one
CID 130709273
(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325
(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 89403221
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[4,3-c][1,4]oxazin-3-one
CID 165353714
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
13-methyl-1,4-dioxa-13-azadispiro[4.0.56.45]pentadecan-12-one
CID 54266863

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one?
The IUPAC name of (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one (CID 7106886) is (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one.
What is the SMILES notation for (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one?
The canonical SMILES for (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one is CC1(C)OCCN2C(=O)O[C@]3(C)CC[C@H]1[C@@]23C.
What is the InChIKey of (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one?
The InChIKey is ZWWCSLNKKSSOED-OASPWFOLSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(2)9-5-6-12(3)13(9,4)14(7-8-16-11)10(15)17-12/h9H,5-8H2,1-4H3/t9-,12-,13-/m1/s1.
What are the key properties of (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one?
(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one is sourced from PubChem (CID 7106886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).