methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate

C14H17NO3 — CID 12041301

IUPACmethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
SMILESCCC(C#CC(=O)OC)N(O)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-13(9-10-14(16)18-2)15(17)11-12-7-5-4-6-8-12/h4-8,13,17H,3,11H2,1-2H3
InChIKeyLKLOPAKCEBKUIO-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.83
Rot. Bonds4

About methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate

methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate (PubChem CID 12041301) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
PubChem CID12041301
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
SMILESCCC(C#CC(=O)OC)N(O)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-13(9-10-14(16)18-2)15(17)11-12-7-5-4-6-8-12/h4-8,13,17H,3,11H2,1-2H3
InChIKeyLKLOPAKCEBKUIO-UHFFFAOYSA-N
XLogP1.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
Ammonium, benzyltriethyl-, acetate
CID 52126
Benzyltrimethylammonium acetate
CID 13086341
Methyl 2-[benzyl(methyl)amino]propanoate
CID 56828388
N-benzyl-N-(1,1,1-trifluorohept-2-yn-4-yl)hydroxylamine
CID 102287810
N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
CID 15546573
Methyl 3-[benzyl(prop-2-enyl)amino]propanoate
CID 101390902
Methyl 3-(benzyl(methyl)amino)propanoate
CID 824679
methyl N-but-3-en-1-yl-N-[(1R)-1-phenylethyl]glycinate
CID 11107674
N-Benzyl-N-methyl-L-alanine methyl ester
CID 11138282
(Dibenzylamino) acetate
CID 17798482
Allyl benzyl dimethyl ammonium acetate
CID 87883753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
The IUPAC name of methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate (CID 12041301) is methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate.
What is the SMILES notation for methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
The canonical SMILES for methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate is CCC(C#CC(=O)OC)N(O)Cc1ccccc1.
What is the InChIKey of methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
The InChIKey is LKLOPAKCEBKUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-13(9-10-14(16)18-2)15(17)11-12-7-5-4-6-8-12/h4-8,13,17H,3,11H2,1-2H3.
What are the key properties of methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate has a molecular weight of 247.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate is sourced from PubChem (CID 12041301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).