2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate

C16H25NO6S — CID 175035441

IUPAC2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate
SMILESCC(=COS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)OCCN
InChIInChI=1S/C16H25NO6S/c1-11(14(19)22-7-6-17)9-23-24(20,21)10-16-5-4-12(8-13(16)18)15(16,2)3/h9,12H,4-8,10,17H2,1-3H3
InChIKeyCPHHNALCMSKHJX-UHFFFAOYSA-N
MW359.44 g/mol
LogP1.13
Rot. Bonds7

About 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate

2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate (PubChem CID 175035441) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate
PubChem CID175035441
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate
SMILESCC(=COS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)OCCN
InChIInChI=1S/C16H25NO6S/c1-11(14(19)22-7-6-17)9-23-24(20,21)10-16-5-4-12(8-13(16)18)15(16,2)3/h9,12H,4-8,10,17H2,1-3H3
InChIKeyCPHHNALCMSKHJX-UHFFFAOYSA-N
XLogP1.13
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate?
The IUPAC name of 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate (CID 175035441) is 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate.
What is the SMILES notation for 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate?
The canonical SMILES for 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate is CC(=COS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate?
The InChIKey is CPHHNALCMSKHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-11(14(19)22-7-6-17)9-23-24(20,21)10-16-5-4-12(8-13(16)18)15(16,2)3/h9,12H,4-8,10,17H2,1-3H3.
What are the key properties of 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate?
2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate has a molecular weight of 359.44 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate is sourced from PubChem (CID 175035441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).