tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate

C16H22FNO3 — CID 80702490

IUPACtert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-10(2)13(15(20)21-16(3,4)5)18-14(19)11-7-6-8-12(17)9-11/h6-10,13H,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyKWDQLCYFDLENLG-ZDUSSCGKSA-N
MW295.35 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate

tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 80702490) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID80702490
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-10(2)13(15(20)21-16(3,4)5)18-14(19)11-7-6-8-12(17)9-11/h6-10,13H,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyKWDQLCYFDLENLG-ZDUSSCGKSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
CID 80707433
3-fluoro-N-[3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]benzamide
CID 42703749
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
CID 104626655
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
tert-butyl (2S)-2-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-methylbutanoate
CID 176584871
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate (CID 80702490) is tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is KWDQLCYFDLENLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-10(2)13(15(20)21-16(3,4)5)18-14(19)11-7-6-8-12(17)9-11/h6-10,13H,1-5H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 295.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 80702490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).