[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate

C18H24N2O4S — CID 75405283

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate
SMILESCN(CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H24N2O4S/c1-18(2)14-7-6-13(16(18)9-14)12-24-17(21)11-20(3)25(22,23)15-5-4-8-19-10-15/h4-6,8,10,14,16H,7,9,11-12H2,1-3H3/t14-,16-/m0/s1
InChIKeyRKIIOQACKUSWMA-HOCLYGCPSA-N
MW364.47 g/mol
LogP2.24
Rot. Bonds6

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate (PubChem CID 75405283) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate
PubChem CID75405283
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate
SMILESCN(CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H24N2O4S/c1-18(2)14-7-6-13(16(18)9-14)12-24-17(21)11-20(3)25(22,23)15-5-4-8-19-10-15/h4-6,8,10,14,16H,7,9,11-12H2,1-3H3/t14-,16-/m0/s1
InChIKeyRKIIOQACKUSWMA-HOCLYGCPSA-N
XLogP2.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate (CID 75405283) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate is CN(CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C)S(=O)(=O)c1cccnc1.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate?
The InChIKey is RKIIOQACKUSWMA-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-18(2)14-7-6-13(16(18)9-14)12-24-17(21)11-20(3)25(22,23)15-5-4-8-19-10-15/h4-6,8,10,14,16H,7,9,11-12H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate has a molecular weight of 364.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[methyl(pyridin-3-ylsulfonyl)amino]acetate is sourced from PubChem (CID 75405283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).