tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate

C16H21FN2O2 — CID 66652893

IUPACtert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H21FN2O2/c1-11(15(20)21-16(2,3)4)19(5)10-13-7-6-12(9-18)8-14(13)17/h6-8,11H,10H2,1-5H3
InChIKeyRWNSSLDFNUBVTA-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate

tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 66652893) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate
PubChem CID66652893
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H21FN2O2/c1-11(15(20)21-16(2,3)4)19(5)10-13-7-6-12(9-18)8-14(13)17/h6-8,11H,10H2,1-5H3
InChIKeyRWNSSLDFNUBVTA-UHFFFAOYSA-N
XLogP2.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate (CID 66652893) is tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate is CC(C(=O)OC(C)(C)C)N(C)Cc1ccc(C#N)cc1F.
What is the InChIKey of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is RWNSSLDFNUBVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11(15(20)21-16(2,3)4)19(5)10-13-7-6-12(9-18)8-14(13)17/h6-8,11H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate?
tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 292.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 66652893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).