methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate

C15H17FN2O3 — CID 154198590

IUPACmethyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate
SMILESCOC(=O)[C@@](C)(CCC#N)NC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H17FN2O3/c1-10-5-6-11(9-12(10)16)13(19)18-15(2,7-4-8-17)14(20)21-3/h5-6,9H,4,7H2,1-3H3,(H,18,19)/t15-/m1/s1
InChIKeyHFDCNPDZSJUAIA-OAHLLOKOSA-N
MW292.31 g/mol
LogP2.10
Rot. Bonds5

About methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate

methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate (PubChem CID 154198590) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate
PubChem CID154198590
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Namemethyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate
SMILESCOC(=O)[C@@](C)(CCC#N)NC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H17FN2O3/c1-10-5-6-11(9-12(10)16)13(19)18-15(2,7-4-8-17)14(20)21-3/h5-6,9H,4,7H2,1-3H3,(H,18,19)/t15-/m1/s1
InChIKeyHFDCNPDZSJUAIA-OAHLLOKOSA-N
XLogP2.10
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate?
The IUPAC name of methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate (CID 154198590) is methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate is COC(=O)[C@@](C)(CCC#N)NC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate?
The InChIKey is HFDCNPDZSJUAIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-10-5-6-11(9-12(10)16)13(19)18-15(2,7-4-8-17)14(20)21-3/h5-6,9H,4,7H2,1-3H3,(H,18,19)/t15-/m1/s1.
What are the key properties of methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate?
methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate has a molecular weight of 292.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-cyano-2-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoate is sourced from PubChem (CID 154198590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).