methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate

C17H23N3O3 — CID 14763346

IUPACmethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C17H23N3O3/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)19-15-6-4-3-5-14(15)16(21)23-2/h3-6,11-13H,7-10H2,1-2H3,(H2,18,19,22)
InChIKeyVGUPPYSCZBVZGX-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate

methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate (PubChem CID 14763346) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate
PubChem CID14763346
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C17H23N3O3/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)19-15-6-4-3-5-14(15)16(21)23-2/h3-6,11-13H,7-10H2,1-2H3,(H2,18,19,22)
InChIKeyVGUPPYSCZBVZGX-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate (CID 14763346) is methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC1CC2CCC(C1)N2C.
What is the InChIKey of methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
The InChIKey is VGUPPYSCZBVZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)19-15-6-4-3-5-14(15)16(21)23-2/h3-6,11-13H,7-10H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate has a molecular weight of 317.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 14763346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).