ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate

C15H14N2O2 — CID 98041403

IUPACethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate
SMILESCCOC(=O)[C@H](C#N)Cc1ccc2ccccc2n1
InChIInChI=1S/C15H14N2O2/c1-2-19-15(18)12(10-16)9-13-8-7-11-5-3-4-6-14(11)17-13/h3-8,12H,2,9H2,1H3/t12-/m0/s1
InChIKeyNFLHYWLKGHHYQV-LBPRGKRZSA-N
MW254.29 g/mol
LogP2.48
Rot. Bonds4

About ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate

ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate (PubChem CID 98041403) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate
PubChem CID98041403
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Nameethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate
SMILESCCOC(=O)[C@H](C#N)Cc1ccc2ccccc2n1
InChIInChI=1S/C15H14N2O2/c1-2-19-15(18)12(10-16)9-13-8-7-11-5-3-4-6-14(11)17-13/h3-8,12H,2,9H2,1H3/t12-/m0/s1
InChIKeyNFLHYWLKGHHYQV-LBPRGKRZSA-N
XLogP2.48
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate (CID 98041403) is ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate is CCOC(=O)[C@H](C#N)Cc1ccc2ccccc2n1.
What is the InChIKey of ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate?
The InChIKey is NFLHYWLKGHHYQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-2-19-15(18)12(10-16)9-13-8-7-11-5-3-4-6-14(11)17-13/h3-8,12H,2,9H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate?
ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate has a molecular weight of 254.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate is sourced from PubChem (CID 98041403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).