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

C14H17FN2O2 — CID 163733244

IUPACtert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)9-17-8-11-4-10(7-16)5-12(15)6-11/h4-6,17H,8-9H2,1-3H3
InChIKeyLBKKBYQNPFKTEO-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.13
Rot. Bonds4

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

tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate (PubChem CID 163733244) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
PubChem CID163733244
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)9-17-8-11-4-10(7-16)5-12(15)6-11/h4-6,17H,8-9H2,1-3H3
InChIKeyLBKKBYQNPFKTEO-UHFFFAOYSA-N
XLogP2.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate
CID 66652557
tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate
CID 165174557
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
CID 123308600
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
tert-butyl 2-(cyanomethylamino)acetate
CID 91827792
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate (CID 163733244) is tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate?
The InChIKey is LBKKBYQNPFKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-14(2,3)19-13(18)9-17-8-11-4-10(7-16)5-12(15)6-11/h4-6,17H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate?
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate has a molecular weight of 264.30 g/mol, XLogP of 2.13, 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]acetate is sourced from PubChem (CID 163733244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).