methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate

C11H20N2O4S — CID 54951159

IUPACmethyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C11H20N2O4S/c1-17-11(14)4-5-18(15,16)13-9-2-3-10(13)7-8(12)6-9/h8-10H,2-7,12H2,1H3
InChIKeyPEPAJRVWLVZGOA-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.17
Rot. Bonds4

About methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate

methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate (PubChem CID 54951159) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate
PubChem CID54951159
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C11H20N2O4S/c1-17-11(14)4-5-18(15,16)13-9-2-3-10(13)7-8(12)6-9/h8-10H,2-7,12H2,1H3
InChIKeyPEPAJRVWLVZGOA-UHFFFAOYSA-N
XLogP-0.17
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate (CID 54951159) is methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)N1C2CCC1CC(N)C2.
What is the InChIKey of methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
The InChIKey is PEPAJRVWLVZGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-11(14)4-5-18(15,16)13-9-2-3-10(13)7-8(12)6-9/h8-10H,2-7,12H2,1H3.
What are the key properties of methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate has a molecular weight of 276.36 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate is sourced from PubChem (CID 54951159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).