(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

C14H21NO3S — CID 50936358

IUPAC(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCSCC1)OC2=O
InChIInChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyZUKPXFDBCGFMEH-KBPBESRZSA-N
MW283.39 g/mol
LogP1.68
Rot. Bonds1

About (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 50936358) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID50936358
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCSCC1)OC2=O
InChIInChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyZUKPXFDBCGFMEH-KBPBESRZSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

Methyl 1-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]-4-piperidinecarboxylate
CID 2978233
N,N-diisobutyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3622808
4,7,7-Trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 2741302
4,7,7-Trimethyl-1-[(4-methylpiperidin-1-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 2921911
1,7,7-Trimethyl-4-(piperidylcarbonyl)-3-oxabicyclo[2.2.1]heptan-2-one
CID 2941005
4,7,7-Trimethyl-1-(pyrrolidin-1-ylcarbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 2941187
4,7,7-Trimethyl-1-(morpholin-4-ylcarbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 2941885
N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3159348
N,N,4,7,7-Pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898065
4,7,7-Trimethyl-1-[(3-methylpiperidin-1-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 2921006
4-(4-Ethylpiperazine-1-carbonyl)-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
CID 2941304
N,N-diethyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3497406

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 50936358) is (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCSCC1)OC2=O.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZUKPXFDBCGFMEH-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12(2)13(3)4-5-14(12,18-11(13)17)10(16)15-6-8-19-9-7-15/h4-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 283.39 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 50936358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).