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

C18H25N3O3 — CID 14763348

IUPACethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C18H25N3O3/c1-3-24-17(22)15-6-4-5-7-16(15)20-18(23)19-12-10-13-8-9-14(11-12)21(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H2,19,20,23)
InChIKeyOOPQDLXFQDCBEU-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds4

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

ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate (PubChem CID 14763348) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate
PubChem CID14763348
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C18H25N3O3/c1-3-24-17(22)15-6-4-5-7-16(15)20-18(23)19-12-10-13-8-9-14(11-12)21(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H2,19,20,23)
InChIKeyOOPQDLXFQDCBEU-UHFFFAOYSA-N
XLogP2.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate (CID 14763348) is ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)NC1CC2CCC(C1)N2C.
What is the InChIKey of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
The InChIKey is OOPQDLXFQDCBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-24-17(22)15-6-4-5-7-16(15)20-18(23)19-12-10-13-8-9-14(11-12)21(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate?
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate has a molecular weight of 331.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 14763348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).