tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate

C14H16FNO3 — CID 123308600

IUPACtert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CC(O)c1cc(F)cc(C#N)c1
InChIInChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)7-12(17)10-4-9(8-16)5-11(15)6-10/h4-6,12,17H,7H2,1-3H3
InChIKeyVXXAOSUZAHPRMZ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate

tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate (PubChem CID 123308600) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
PubChem CID123308600
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nametert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CC(O)c1cc(F)cc(C#N)c1
InChIInChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)7-12(17)10-4-9(8-16)5-11(15)6-10/h4-6,12,17H,7H2,1-3H3
InChIKeyVXXAOSUZAHPRMZ-UHFFFAOYSA-N
XLogP2.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
CID 163733244
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417
tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate
CID 165174557
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate
CID 66652557
3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
CID 174965117
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066
3-(diaminomethyl)-5-fluorobenzonitrile
CID 156527210
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate (CID 123308600) is tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate is CC(C)(C)OC(=O)CC(O)c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is VXXAOSUZAHPRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)7-12(17)10-4-9(8-16)5-11(15)6-10/h4-6,12,17H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate?
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 265.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 123308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).