tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H25FN2O4 — CID 176639315

IUPACtert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C(=O)OC(C)(C)C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C19H25FN2O4/c1-17(2,3)25-15(23)19(7,22-16(24)26-18(4,5)6)13-9-8-12(11-21)14(20)10-13/h8-10H,1-7H3,(H,22,24)
InChIKeyDIHGRJSXTIGGLQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 176639315) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID176639315
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Nametert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C(=O)OC(C)(C)C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C19H25FN2O4/c1-17(2,3)25-15(23)19(7,22-16(24)26-18(4,5)6)13-9-8-12(11-21)14(20)10-13/h8-10H,1-7H3,(H,22,24)
InChIKeyDIHGRJSXTIGGLQ-UHFFFAOYSA-N
XLogP3.78
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-(Boc-amino)-2-phenylpropanoic acid
CID 13678038
ethyl N-(ethoxycarbonyl)-3,3,3-trifluoro-2-(4-fluorophenyl)alaninate
CID 2729401
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate
CID 23655255
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate
CID 42628237
2-(((Tert-butoxy)carbonyl)amino)-2-phenylpropanoic acid
CID 13678037
2-{[(Tert-butoxy)carbonyl]amino}-2-phenylbutanoic acid
CID 54271493
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-phenylpropanoic acid
CID 57183565
Ethyl 3,3,3-trifluoromethyl-2-phenyl-2-ethoxy-carbonylaminopropionate
CID 129765406
Ethyl 3,3,3-trifluoromethyl-2-(4-fluoro-phenyl)-2-ethoxycarbonylaminopropionate
CID 129765426
Ethyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-phenylacetate
CID 12188126
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
2-((tert-Butoxycarbonyl)amino)-2-(4-cyanophenyl)acetic acid
CID 16244025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 176639315) is tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(C)(C(=O)OC(C)(C)C)c1ccc(C#N)c(F)c1.
What is the InChIKey of tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DIHGRJSXTIGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-17(2,3)25-15(23)19(7,22-16(24)26-18(4,5)6)13-9-8-12(11-21)14(20)10-13/h8-10H,1-7H3,(H,22,24).
What are the key properties of tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 364.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 176639315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).