benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate

C17H25NO3 — CID 106401798

IUPACbenzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
SMILESC=CCCOCCNCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-4-11-20-12-10-18-13-15(2)17(19)21-14-16-8-6-5-7-9-16/h3,5-9,15,18H,1,4,10-14H2,2H3
InChIKeyOVOYSWZDQUSETQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.55
Rot. Bonds11

About benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate

benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate (PubChem CID 106401798) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
PubChem CID106401798
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
SMILESC=CCCOCCNCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-4-11-20-12-10-18-13-15(2)17(19)21-14-16-8-6-5-7-9-16/h3,5-9,15,18H,1,4,10-14H2,2H3
InChIKeyOVOYSWZDQUSETQ-UHFFFAOYSA-N
XLogP2.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylhex-5-enoate
CID 14713099
methyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401667
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
(2S)-2-amino-N-(2-but-3-enoxyethyl)-3-phenylpropanamide
CID 106398265
2-acetamido-3-(2-but-3-enoxyethylamino)propanoic acid
CID 106402035
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
(2S)-2-amino-N-(2-but-3-enoxyethyl)-2-phenylacetamide
CID 106398430

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate?
The IUPAC name of benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate (CID 106401798) is benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate?
The canonical SMILES for benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate is C=CCCOCCNCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate?
The InChIKey is OVOYSWZDQUSETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-11-20-12-10-18-13-15(2)17(19)21-14-16-8-6-5-7-9-16/h3,5-9,15,18H,1,4,10-14H2,2H3.
What are the key properties of benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate?
benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate has a molecular weight of 291.39 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate is sourced from PubChem (CID 106401798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).