propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate

C19H22FNO2 — CID 171394199

IUPACpropan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate
SMILESCC[C@@](Nc1ccc(F)cc1)(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C19H22FNO2/c1-4-19(18(22)23-14(2)3,15-8-6-5-7-9-15)21-17-12-10-16(20)11-13-17/h5-14,21H,4H2,1-3H3/t19-/m0/s1
InChIKeyWFTMLBJLUJPRLI-IBGZPJMESA-N
MW315.39 g/mol
LogP4.49
Rot. Bonds6

About propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate

propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate (PubChem CID 171394199) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate
PubChem CID171394199
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Namepropan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate
SMILESCC[C@@](Nc1ccc(F)cc1)(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C19H22FNO2/c1-4-19(18(22)23-14(2)3,15-8-6-5-7-9-15)21-17-12-10-16(20)11-13-17/h5-14,21H,4H2,1-3H3/t19-/m0/s1
InChIKeyWFTMLBJLUJPRLI-IBGZPJMESA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate (CID 171394199) is propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate is CC[C@@](Nc1ccc(F)cc1)(C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate?
The InChIKey is WFTMLBJLUJPRLI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FNO2/c1-4-19(18(22)23-14(2)3,15-8-6-5-7-9-15)21-17-12-10-16(20)11-13-17/h5-14,21H,4H2,1-3H3/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate?
propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate has a molecular weight of 315.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(4-fluoroanilino)-2-phenylbutanoate is sourced from PubChem (CID 171394199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).