benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

C16H21NO4 — CID 72790463

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=CC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19)
InChIKeySTOSCTZEMODUNK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds5

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (PubChem CID 72790463) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
PubChem CID72790463
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=CC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19)
InChIKeySTOSCTZEMODUNK-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (CID 72790463) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is C=CC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The InChIKey is STOSCTZEMODUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19).
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is sourced from PubChem (CID 72790463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).