tert-butyl 3-(2-fluoroanilino)propanoate

C13H18FNO2 — CID 19023587

IUPACtert-butyl 3-(2-fluoroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)8-9-15-11-7-5-4-6-10(11)14/h4-7,15H,8-9H2,1-3H3
InChIKeySZVDCCVBCGZBCA-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl 3-(2-fluoroanilino)propanoate

tert-butyl 3-(2-fluoroanilino)propanoate (PubChem CID 19023587) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoroanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoroanilino)propanoate
PubChem CID19023587
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nametert-butyl 3-(2-fluoroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)8-9-15-11-7-5-4-6-10(11)14/h4-7,15H,8-9H2,1-3H3
InChIKeySZVDCCVBCGZBCA-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
tert-butyl 3-(2-fluoro-5-methoxyanilino)propanoate
CID 103257490
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 103257452
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338
tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217
1-(3,4-dimethylphenyl)-3-(2-fluoroanilino)propan-1-one
CID 94281167
3-(2-fluoroanilino)-N-(4-methylphenyl)propanamide
CID 109034353
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
tert-butyl N-[3-amino-2-(2-fluoroanilino)propyl]carbamate
CID 102730244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoroanilino)propanoate?
The IUPAC name of tert-butyl 3-(2-fluoroanilino)propanoate (CID 19023587) is tert-butyl 3-(2-fluoroanilino)propanoate.
What is the SMILES notation for tert-butyl 3-(2-fluoroanilino)propanoate?
The canonical SMILES for tert-butyl 3-(2-fluoroanilino)propanoate is CC(C)(C)OC(=O)CCNc1ccccc1F.
What is the InChIKey of tert-butyl 3-(2-fluoroanilino)propanoate?
The InChIKey is SZVDCCVBCGZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)8-9-15-11-7-5-4-6-10(11)14/h4-7,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-fluoroanilino)propanoate?
tert-butyl 3-(2-fluoroanilino)propanoate has a molecular weight of 239.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoroanilino)propanoate is sourced from PubChem (CID 19023587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).