tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C18H24N2O4 — CID 102072137

IUPACtert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)NC(C#N)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-16(2,3)23-14(21)18(12-19,13-10-8-7-9-11-13)20-15(22)24-17(4,5)6/h7-11H,1-6H3,(H,20,22)
InChIKeyHZCPXADTTTZQNP-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 102072137) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID102072137
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)NC(C#N)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-16(2,3)23-14(21)18(12-19,13-10-8-7-9-11-13)20-15(22)24-17(4,5)6/h7-11H,1-6H3,(H,20,22)
InChIKeyHZCPXADTTTZQNP-UHFFFAOYSA-N
XLogP3.27
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628236
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628231
(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
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628232
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
tert-butyl (2R)-2-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42601237
tert-butyl (2S)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 102072137) is tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CC(C)(C)OC(=O)NC(C#N)(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is HZCPXADTTTZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-16(2,3)23-14(21)18(12-19,13-10-8-7-9-11-13)20-15(22)24-17(4,5)6/h7-11H,1-6H3,(H,20,22).
What are the key properties of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 332.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 102072137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).