ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate

C17H25N3O4 — CID 69135456

IUPACethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate
SMILESCCOC(=O)CCO[C@@H]1C[C@@H]2C[C@H]1N[C@H]2C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H25N3O4/c1-2-23-15(21)5-7-24-14-9-11-8-13(14)19-16(11)17(22)20-6-3-4-12(20)10-18/h11-14,16,19H,2-9H2,1H3/t11-,12-,13+,14+,16+/m0/s1
InChIKeyJHCQPIGWSJWWFI-ZHMBSYLPSA-N
MW335.40 g/mol
LogP0.59
Rot. Bonds6

About ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate

ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate (PubChem CID 69135456) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate
PubChem CID69135456
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate
SMILESCCOC(=O)CCO[C@@H]1C[C@@H]2C[C@H]1N[C@H]2C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H25N3O4/c1-2-23-15(21)5-7-24-14-9-11-8-13(14)19-16(11)17(22)20-6-3-4-12(20)10-18/h11-14,16,19H,2-9H2,1H3/t11-,12-,13+,14+,16+/m0/s1
InChIKeyJHCQPIGWSJWWFI-ZHMBSYLPSA-N
XLogP0.59
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate?
The IUPAC name of ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate (CID 69135456) is ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate is CCOC(=O)CCO[C@@H]1C[C@@H]2C[C@H]1N[C@H]2C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate?
The InChIKey is JHCQPIGWSJWWFI-ZHMBSYLPSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-2-23-15(21)5-7-24-14-9-11-8-13(14)19-16(11)17(22)20-6-3-4-12(20)10-18/h11-14,16,19H,2-9H2,1H3/t11-,12-,13+,14+,16+/m0/s1.
What are the key properties of ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate?
ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate has a molecular weight of 335.40 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate is sourced from PubChem (CID 69135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).