ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate

C12H10F2N2O3 — CID 124560460

IUPACethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
SMILESCCOC(=O)[C@H](C#N)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H10F2N2O3/c1-2-19-12(18)9(6-15)16-11(17)10-7(13)4-3-5-8(10)14/h3-5,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyUNUGKTIONFMGQL-VIFPVBQESA-N
MW268.22 g/mol
LogP1.15
Rot. Bonds4

About ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate

ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate (PubChem CID 124560460) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
PubChem CID124560460
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Nameethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
SMILESCCOC(=O)[C@H](C#N)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H10F2N2O3/c1-2-19-12(18)9(6-15)16-11(17)10-7(13)4-3-5-8(10)14/h3-5,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyUNUGKTIONFMGQL-VIFPVBQESA-N
XLogP1.15
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
CID 122508467
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
CID 124854483
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
ethyl 2,6-difluorobenzoate
CID 519631
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
CID 22212268
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
N-(2-chloro-1-methoxyethyl)-2,6-difluorobenzamide
CID 10999433
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate (CID 124560460) is ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate is CCOC(=O)[C@H](C#N)NC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate?
The InChIKey is UNUGKTIONFMGQL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-2-19-12(18)9(6-15)16-11(17)10-7(13)4-3-5-8(10)14/h3-5,9H,2H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate?
ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate has a molecular weight of 268.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate is sourced from PubChem (CID 124560460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).