tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H25FN2O4 — CID 151445249

IUPACtert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(C#N)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25FN2O4/c1-18(2,3)25-16(23)15(22-17(24)26-19(4,5)6)10-13-9-12(11-21)7-8-14(13)20/h7-9,15H,10H2,1-6H3,(H,22,24)/t15-/m0/s1
InChIKeyPFIVGFKCOGJTEN-HNNXBMFYSA-N
MW364.42 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 151445249) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID151445249
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Nametert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(C#N)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25FN2O4/c1-18(2,3)25-16(23)15(22-17(24)26-19(4,5)6)10-13-9-12(11-21)7-8-14(13)20/h7-9,15H,10H2,1-6H3,(H,22,24)/t15-/m0/s1
InChIKeyPFIVGFKCOGJTEN-HNNXBMFYSA-N
XLogP3.47
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 151445249) is tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(C#N)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PFIVGFKCOGJTEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-18(2,3)25-16(23)15(22-17(24)26-19(4,5)6)10-13-9-12(11-21)7-8-14(13)20/h7-9,15H,10H2,1-6H3,(H,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 364.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 151445249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).