ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate

C13H22N2O3 — CID 59577523

IUPACethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate
SMILESCCOC(=O)CN(C(C)=O)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C13H22N2O3/c1-3-18-13(17)8-15(9(2)16)12-6-10-4-5-11(7-12)14-10/h10-12,14H,3-8H2,1-2H3/t10-,11+,12?
InChIKeySPSQDOJYTZNASW-FOSCPWQOSA-N
MW254.33 g/mol
LogP0.68
Rot. Bonds4

About ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate

ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate (PubChem CID 59577523) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate
PubChem CID59577523
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate
SMILESCCOC(=O)CN(C(C)=O)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C13H22N2O3/c1-3-18-13(17)8-15(9(2)16)12-6-10-4-5-11(7-12)14-10/h10-12,14H,3-8H2,1-2H3/t10-,11+,12?
InChIKeySPSQDOJYTZNASW-FOSCPWQOSA-N
XLogP0.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate?
The IUPAC name of ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate (CID 59577523) is ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate is CCOC(=O)CN(C(C)=O)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate?
The InChIKey is SPSQDOJYTZNASW-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-18-13(17)8-15(9(2)16)12-6-10-4-5-11(7-12)14-10/h10-12,14H,3-8H2,1-2H3/t10-,11+,12?.
What are the key properties of ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate?
ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate has a molecular weight of 254.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate is sourced from PubChem (CID 59577523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).