benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate

C16H21NO4 — CID 14266444

IUPACbenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-11-17(15(19)21-16(2,3)4)14(18)20-12-13-9-7-6-8-10-13/h5-10H,1,11-12H2,2-4H3
InChIKeyDAZPIOAFLFIGFV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.75
Rot. Bonds4

About benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate (PubChem CID 14266444) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
PubChem CID14266444
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-11-17(15(19)21-16(2,3)4)14(18)20-12-13-9-7-6-8-10-13/h5-10H,1,11-12H2,2-4H3
InChIKeyDAZPIOAFLFIGFV-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate (CID 14266444) is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
The InChIKey is DAZPIOAFLFIGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-11-17(15(19)21-16(2,3)4)14(18)20-12-13-9-7-6-8-10-13/h5-10H,1,11-12H2,2-4H3.
What are the key properties of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate has a molecular weight of 291.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 14266444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).