tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate

C13H18N2O2 — CID 19795969

IUPACtert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(N)=C(\N)c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8H,14-15H2,1-3H3/b11-10+
InChIKeyRWYIXEGGGPTUMI-ZHACJKMWSA-N
MW234.30 g/mol
LogP1.61
Rot. Bonds2

About tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate

tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate (PubChem CID 19795969) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
PubChem CID19795969
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nametert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(N)=C(\N)c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8H,14-15H2,1-3H3/b11-10+
InChIKeyRWYIXEGGGPTUMI-ZHACJKMWSA-N
XLogP1.61
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
CID 162139404
CID 162139404
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
benzoic acid;tert-butyl acetate
CID 143820890
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
O-tert-butyl benzenecarbothioate
CID 56986939
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate?
The IUPAC name of tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate (CID 19795969) is tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate?
The canonical SMILES for tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate is CC(C)(C)OC(=O)/C(N)=C(\N)c1ccccc1.
What is the InChIKey of tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate?
The InChIKey is RWYIXEGGGPTUMI-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8H,14-15H2,1-3H3/b11-10+.
What are the key properties of tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate?
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate is sourced from PubChem (CID 19795969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).