(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one

C14H21NO3 — CID 98135413

IUPAC(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one
SMILESC[C@@]12CO[C@]3(N4CCOCC4)C(=O)[C@@]1(C)CC[C@@H]32
InChIInChI=1S/C14H21NO3/c1-12-4-3-10-13(12,2)9-18-14(10,11(12)16)15-5-7-17-8-6-15/h10H,3-9H2,1-2H3/t10-,12-,13+,14+/m1/s1
InChIKeyQKICRLWPKQBGON-ZZVYKPCYSA-N
MW251.33 g/mol
LogP1.05
Rot. Bonds1

About (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one

(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one (PubChem CID 98135413) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one.

Molecular Properties

Compound Name(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one
PubChem CID98135413
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one
SMILESC[C@@]12CO[C@]3(N4CCOCC4)C(=O)[C@@]1(C)CC[C@@H]32
InChIInChI=1S/C14H21NO3/c1-12-4-3-10-13(12,2)9-18-14(10,11(12)16)15-5-7-17-8-6-15/h10H,3-9H2,1-2H3/t10-,12-,13+,14+/m1/s1
InChIKeyQKICRLWPKQBGON-ZZVYKPCYSA-N
XLogP1.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S,6S,7S)-3-methoxy-1,6-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-2-one
CID 98135519
(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 7333057
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
1',5-dimorpholin-4-yl-7,7'-spirobi[bicyclo[3.2.0]heptane]-6,6'-dione
CID 10785626
(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one
CID 7106886
3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 4977840
2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 3823558
(1S,2Z,5R)-2-[1-[13-[1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 163071308
4-(1-morpholin-4-ylcyclopropyl)morpholine
CID 121219677
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
9a-methyl-1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazine;ethane
CID 170624050
(1S,3S,6R,7S)-6,7-dimethyl-N-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 936000

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one?
The IUPAC name of (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one (CID 98135413) is (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one.
What is the SMILES notation for (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one?
The canonical SMILES for (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one is C[C@@]12CO[C@]3(N4CCOCC4)C(=O)[C@@]1(C)CC[C@@H]32.
What is the InChIKey of (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one?
The InChIKey is QKICRLWPKQBGON-ZZVYKPCYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-12-4-3-10-13(12,2)9-18-14(10,11(12)16)15-5-7-17-8-6-15/h10H,3-9H2,1-2H3/t10-,12-,13+,14+/m1/s1.
What are the key properties of (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one?
(1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7R)-1,6-dimethyl-3-morpholin-4-yl-4-oxatricyclo[4.3.0.03,7]nonan-2-one is sourced from PubChem (CID 98135413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).