methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C16H23NO4 — CID 56979796

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(10-11-14(18)20-4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)
InChIKeyRPPYCHURFHUIJO-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.21
Rot. Bonds5

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 56979796) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID56979796
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(10-11-14(18)20-4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)
InChIKeyRPPYCHURFHUIJO-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 56979796) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is COC(=O)CCC(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is RPPYCHURFHUIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(10-11-14(18)20-4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 56979796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).