cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C13H21N3O3 — CID 70326572

IUPACcyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCNC(=O)N1C2CCC1CN(C(=O)OC1CC1)C2
InChIInChI=1S/C13H21N3O3/c1-2-14-12(17)16-9-3-4-10(16)8-15(7-9)13(18)19-11-5-6-11/h9-11H,2-8H2,1H3,(H,14,17)
InChIKeyZJLUZIGAXGSJST-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.16
Rot. Bonds2

About cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 70326572) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namecyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID70326572
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namecyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCNC(=O)N1C2CCC1CN(C(=O)OC1CC1)C2
InChIInChI=1S/C13H21N3O3/c1-2-14-12(17)16-9-3-4-10(16)8-15(7-9)13(18)19-11-5-6-11/h9-11H,2-8H2,1H3,(H,14,17)
InChIKeyZJLUZIGAXGSJST-UHFFFAOYSA-N
XLogP1.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 70326572) is cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCNC(=O)N1C2CCC1CN(C(=O)OC1CC1)C2.
What is the InChIKey of cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is ZJLUZIGAXGSJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-14-12(17)16-9-3-4-10(16)8-15(7-9)13(18)19-11-5-6-11/h9-11H,2-8H2,1H3,(H,14,17).
What are the key properties of cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 70326572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).