ethyl (3R)-4-cyano-3-methoxybutanoate

C8H13NO3 — CID 90295827

IUPACethyl (3R)-4-cyano-3-methoxybutanoate
SMILESCCOC(=O)C[C@@H](CC#N)OC
InChIInChI=1S/C8H13NO3/c1-3-12-8(10)6-7(11-2)4-5-9/h7H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyXVKQLYJBTHGCQQ-SSDOTTSWSA-N
MW171.20 g/mol
LogP0.87
Rot. Bonds5

About ethyl (3R)-4-cyano-3-methoxybutanoate

ethyl (3R)-4-cyano-3-methoxybutanoate (PubChem CID 90295827) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (3R)-4-cyano-3-methoxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-cyano-3-methoxybutanoate
PubChem CID90295827
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (3R)-4-cyano-3-methoxybutanoate
SMILESCCOC(=O)C[C@@H](CC#N)OC
InChIInChI=1S/C8H13NO3/c1-3-12-8(10)6-7(11-2)4-5-9/h7H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyXVKQLYJBTHGCQQ-SSDOTTSWSA-N
XLogP0.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074
ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
CID 141443052
methyl 3-acetyloxy-4-cyanobutanoate
CID 23256161
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
CID 119097783
CID 119097783
ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
CID 142309986
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
ethyl 3-cyano-4-oxopentanoate
CID 166446729
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-cyano-3-methoxybutanoate?
The IUPAC name of ethyl (3R)-4-cyano-3-methoxybutanoate (CID 90295827) is ethyl (3R)-4-cyano-3-methoxybutanoate.
What is the SMILES notation for ethyl (3R)-4-cyano-3-methoxybutanoate?
The canonical SMILES for ethyl (3R)-4-cyano-3-methoxybutanoate is CCOC(=O)C[C@@H](CC#N)OC.
What is the InChIKey of ethyl (3R)-4-cyano-3-methoxybutanoate?
The InChIKey is XVKQLYJBTHGCQQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-12-8(10)6-7(11-2)4-5-9/h7H,3-4,6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (3R)-4-cyano-3-methoxybutanoate?
ethyl (3R)-4-cyano-3-methoxybutanoate has a molecular weight of 171.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-cyano-3-methoxybutanoate is sourced from PubChem (CID 90295827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).