tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate

C16H21NO3 — CID 115539441

IUPACtert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
SMILESC=CCC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-5-9-13(18)17-14(12-10-7-6-8-11-12)15(19)20-16(2,3)4/h5-8,10-11,14H,1,9H2,2-4H3,(H,17,18)/t14-/m1/s1
InChIKeySLIZNOIPJHFFBE-CQSZACIVSA-N
MW275.35 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate

tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate (PubChem CID 115539441) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
PubChem CID115539441
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
SMILESC=CCC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-5-9-13(18)17-14(12-10-7-6-8-11-12)15(19)20-16(2,3)4/h5-8,10-11,14H,1,9H2,2-4H3,(H,17,18)/t14-/m1/s1
InChIKeySLIZNOIPJHFFBE-CQSZACIVSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
CID 62679483
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate
CID 70838359
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
tert-butyl 2-[(2-hydroxyacetyl)amino]-2-(4-hydroxyphenyl)acetate
CID 101086095
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate?
The IUPAC name of tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate (CID 115539441) is tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate.
What is the SMILES notation for tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate?
The canonical SMILES for tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate is C=CCC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate?
The InChIKey is SLIZNOIPJHFFBE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-9-13(18)17-14(12-10-7-6-8-11-12)15(19)20-16(2,3)4/h5-8,10-11,14H,1,9H2,2-4H3,(H,17,18)/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate?
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate has a molecular weight of 275.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate is sourced from PubChem (CID 115539441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).