ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate

C15H25NO3 — CID 132552450

IUPACethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(CC)C2(C)CCC(=O)C1C2
InChIInChI=1S/C15H25NO3/c1-4-16-10-11(8-14(18)19-5-2)12-9-15(16,3)7-6-13(12)17/h11-12H,4-10H2,1-3H3/t11-,12?,15?/m1/s1
InChIKeyYXESATWRICPLAR-XIKARTHZSA-N
MW267.37 g/mol
LogP2.02
Rot. Bonds4

About ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate

ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate (PubChem CID 132552450) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate
PubChem CID132552450
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(CC)C2(C)CCC(=O)C1C2
InChIInChI=1S/C15H25NO3/c1-4-16-10-11(8-14(18)19-5-2)12-9-15(16,3)7-6-13(12)17/h11-12H,4-10H2,1-3H3/t11-,12?,15?/m1/s1
InChIKeyYXESATWRICPLAR-XIKARTHZSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate (CID 132552450) is ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate is CCOC(=O)C[C@@H]1CN(CC)C2(C)CCC(=O)C1C2.
What is the InChIKey of ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate?
The InChIKey is YXESATWRICPLAR-XIKARTHZSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-16-10-11(8-14(18)19-5-2)12-9-15(16,3)7-6-13(12)17/h11-12H,4-10H2,1-3H3/t11-,12?,15?/m1/s1.
What are the key properties of ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate?
ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate has a molecular weight of 267.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate is sourced from PubChem (CID 132552450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).