benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate

C16H21NO5 — CID 174187579

IUPACbenzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate
SMILESCN(/C=C/COC(=O)OCc1ccccc1)C(=O)CCCO
InChIInChI=1S/C16H21NO5/c1-17(15(19)9-5-11-18)10-6-12-21-16(20)22-13-14-7-3-2-4-8-14/h2-4,6-8,10,18H,5,9,11-13H2,1H3/b10-6+
InChIKeyOEBUQZYDGXUBLL-UXBLZVDNSA-N
MW307.35 g/mol
LogP2.08
Rot. Bonds8

About benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate

benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate (PubChem CID 174187579) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate.

Molecular Properties

Compound Namebenzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate
PubChem CID174187579
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate
SMILESCN(/C=C/COC(=O)OCc1ccccc1)C(=O)CCCO
InChIInChI=1S/C16H21NO5/c1-17(15(19)9-5-11-18)10-6-12-21-16(20)22-13-14-7-3-2-4-8-14/h2-4,6-8,10,18H,5,9,11-13H2,1H3/b10-6+
InChIKeyOEBUQZYDGXUBLL-UXBLZVDNSA-N
XLogP2.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate?
The IUPAC name of benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate (CID 174187579) is benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate.
What is the SMILES notation for benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate?
The canonical SMILES for benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate is CN(/C=C/COC(=O)OCc1ccccc1)C(=O)CCCO.
What is the InChIKey of benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate?
The InChIKey is OEBUQZYDGXUBLL-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H21NO5/c1-17(15(19)9-5-11-18)10-6-12-21-16(20)22-13-14-7-3-2-4-8-14/h2-4,6-8,10,18H,5,9,11-13H2,1H3/b10-6+.
What are the key properties of benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate?
benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate has a molecular weight of 307.35 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate is sourced from PubChem (CID 174187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).