[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

C16H25NO3S — CID 86814881

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C16H25NO3S/c1-14(2)8-11(14)13(18)17-12-7-10-5-6-16(12,15(10,3)4)9-21(17,19)20/h10-12H,5-9H2,1-4H3/t10-,11-,12-,16-/m1/s1
InChIKeyQUVJMVGTHYNJIV-DSZLRUIBSA-N
MW311.45 g/mol
LogP2.40
Rot. Bonds1

About [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (PubChem CID 86814881) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
PubChem CID86814881
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C16H25NO3S/c1-14(2)8-11(14)13(18)17-12-7-10-5-6-16(12,15(10,3)4)9-21(17,19)20/h10-12H,5-9H2,1-4H3/t10-,11-,12-,16-/m1/s1
InChIKeyQUVJMVGTHYNJIV-DSZLRUIBSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (CID 86814881) is [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is CC1(C)C[C@@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The InChIKey is QUVJMVGTHYNJIV-DSZLRUIBSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-14(2)8-11(14)13(18)17-12-7-10-5-6-16(12,15(10,3)4)9-21(17,19)20/h10-12H,5-9H2,1-4H3/t10-,11-,12-,16-/m1/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone has a molecular weight of 311.45 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is sourced from PubChem (CID 86814881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).