2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

C15H14ClN3O2 — CID 7463424

IUPAC2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
SMILESCC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl
InChIInChI=1S/C15H14ClN3O2/c1-9(2)8-21-15(20)10(7-17)13-14(16)19-12-6-4-3-5-11(12)18-13/h3-6,9-10H,8H2,1-2H3/t10-/m1/s1
InChIKeyPDQCPVUXQAKGMQ-SNVBAGLBSA-N
MW303.75 g/mol
LogP3.09
Rot. Bonds4

About 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate (PubChem CID 7463424) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
PubChem CID7463424
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
SMILESCC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl
InChIInChI=1S/C15H14ClN3O2/c1-9(2)8-21-15(20)10(7-17)13-14(16)19-12-6-4-3-5-11(12)18-13/h3-6,9-10H,8H2,1-2H3/t10-/m1/s1
InChIKeyPDQCPVUXQAKGMQ-SNVBAGLBSA-N
XLogP3.09
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-methoxypropan-2-yl] (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463428
1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 22695986
pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463399
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate
CID 41195509
2-(3-chloroquinoxalin-2-yl)-2-cyano-N-(pyridin-3-ylmethyl)acetamide
CID 71561169
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
(2S)-2-cyano-N-pentyl-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7463029
2-ethylbutyl (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 7489085
2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 27792383
(2R)-2-cyano-N-(furan-2-ylmethyl)-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7709311
2-(3-chloroquinoxalin-2-yl)-2-cyano-N-[1-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 71559775

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The IUPAC name of 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate (CID 7463424) is 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate.
What is the SMILES notation for 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The canonical SMILES for 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate is CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl.
What is the InChIKey of 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The InChIKey is PDQCPVUXQAKGMQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9(2)8-21-15(20)10(7-17)13-14(16)19-12-6-4-3-5-11(12)18-13/h3-6,9-10H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate has a molecular weight of 303.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate is sourced from PubChem (CID 7463424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).