(E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one

C14H21NO3S — CID 134847123

IUPAC(E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C2CC3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t10?,11?,14-/m0/s1
InChIKeyBKPQKSSKLBTRJO-VGGPEKPPSA-N
MW283.39 g/mol
LogP1.93
Rot. Bonds1

About (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one

(E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one (PubChem CID 134847123) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
PubChem CID134847123
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C2CC3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t10?,11?,14-/m0/s1
InChIKeyBKPQKSSKLBTRJO-VGGPEKPPSA-N
XLogP1.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one (CID 134847123) is (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one is C/C=C/C(=O)N1C2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one?
The InChIKey is BKPQKSSKLBTRJO-VGGPEKPPSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t10?,11?,14-/m0/s1.
What are the key properties of (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one?
(E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one has a molecular weight of 283.39 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one is sourced from PubChem (CID 134847123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).