3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate

C18H26N2O4S — CID 87301479

IUPAC3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2
InChIInChI=1S/C18H26N2O4S/c1-25(22,23)24-9-3-8-20-16-6-7-17(20)12-15(11-16)13-4-2-5-14(10-13)18(19)21/h2,4-5,10,15-17H,3,6-9,11-12H2,1H3,(H2,19,21)
InChIKeyHOJKKAQEBVMVCN-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.86
Rot. Bonds7

About 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate

3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate (PubChem CID 87301479) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
PubChem CID87301479
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2
InChIInChI=1S/C18H26N2O4S/c1-25(22,23)24-9-3-8-20-16-6-7-17(20)12-15(11-16)13-4-2-5-14(10-13)18(19)21/h2,4-5,10,15-17H,3,6-9,11-12H2,1H3,(H2,19,21)
InChIKeyHOJKKAQEBVMVCN-UHFFFAOYSA-N
XLogP1.86
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate?
The IUPAC name of 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate (CID 87301479) is 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate?
The canonical SMILES for 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate is CS(=O)(=O)OCCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2.
What is the InChIKey of 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate?
The InChIKey is HOJKKAQEBVMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-25(22,23)24-9-3-8-20-16-6-7-17(20)12-15(11-16)13-4-2-5-14(10-13)18(19)21/h2,4-5,10,15-17H,3,6-9,11-12H2,1H3,(H2,19,21).
What are the key properties of 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate?
3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate has a molecular weight of 366.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate is sourced from PubChem (CID 87301479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).