tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate

C16H21FN2O2 — CID 66652557

IUPACtert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H21FN2O2/c1-15(2,3)21-14(20)16(4,5)19-10-12-6-11(9-18)7-13(17)8-12/h6-8,19H,10H2,1-5H3
InChIKeyDRUGLDXGMFFYMK-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate

tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate (PubChem CID 66652557) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate
PubChem CID66652557
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H21FN2O2/c1-15(2,3)21-14(20)16(4,5)19-10-12-6-11(9-18)7-13(17)8-12/h6-8,19H,10H2,1-5H3
InChIKeyDRUGLDXGMFFYMK-UHFFFAOYSA-N
XLogP2.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-[(2-fluorophenyl)methylamino]acetate
CID 60679908
methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate
CID 71969485
methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate
CID 82675558
Ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate
CID 54921154
Tert-butyl 2-{[(4-fluorophenyl)methyl]amino}acetate
CID 58458914
Tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 63793391
Tert-butyl 2-[(2-fluorophenyl)methylamino]propanoate
CID 64121334
2-[(4-Cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid
CID 65263981
2-[(4-Cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 66652659
Tert-butyl 2-[(4-cyano-2-fluorobenzyl)amino]-2-methylpropanoate
CID 66652709
Tert-butyl 3-tert-butoxy-2-[(4-cyano-2-fluorobenzyl)amino]propanoate
CID 66652717
Tert-butyl 2-[(4-cyano-2-fluorobenzyl)amino]-3-methylbutanoate
CID 66652808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate (CID 66652557) is tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)NCc1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate?
The InChIKey is DRUGLDXGMFFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-15(2,3)21-14(20)16(4,5)19-10-12-6-11(9-18)7-13(17)8-12/h6-8,19H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate?
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate has a molecular weight of 292.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 66652557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).