methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate

C18H23FN2O3 — CID 76628966

IUPACmethyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(N(Cc1ccc(F)c(C)c1)C(=O)CC#N)C(C)(C)C
InChIInChI=1S/C18H23FN2O3/c1-12-10-13(6-7-14(12)19)11-21(15(22)8-9-20)16(17(23)24-5)18(2,3)4/h6-7,10,16H,8,11H2,1-5H3
InChIKeyVJPPPEBBJATJOX-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate

methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate (PubChem CID 76628966) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate
PubChem CID76628966
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namemethyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(N(Cc1ccc(F)c(C)c1)C(=O)CC#N)C(C)(C)C
InChIInChI=1S/C18H23FN2O3/c1-12-10-13(6-7-14(12)19)11-21(15(22)8-9-20)16(17(23)24-5)18(2,3)4/h6-7,10,16H,8,11H2,1-5H3
InChIKeyVJPPPEBBJATJOX-UHFFFAOYSA-N
XLogP2.96
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate (CID 76628966) is methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate is COC(=O)C(N(Cc1ccc(F)c(C)c1)C(=O)CC#N)C(C)(C)C.
What is the InChIKey of methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate?
The InChIKey is VJPPPEBBJATJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-12-10-13(6-7-14(12)19)11-21(15(22)8-9-20)16(17(23)24-5)18(2,3)4/h6-7,10,16H,8,11H2,1-5H3.
What are the key properties of methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate?
methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate has a molecular weight of 334.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 76628966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).