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

C15H19NO3 — CID 15339214

IUPACethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
SMILESCCOC(=O)C#CC(CC)N(O)Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-14(10-11-15(17)19-4-2)16(18)12-13-8-6-5-7-9-13/h5-9,14,18H,3-4,12H2,1-2H3
InChIKeyXGYAQCPVDQIFPA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.22
Rot. Bonds5

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

ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate (PubChem CID 15339214) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
PubChem CID15339214
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
SMILESCCOC(=O)C#CC(CC)N(O)Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-14(10-11-15(17)19-4-2)16(18)12-13-8-6-5-7-9-13/h5-9,14,18H,3-4,12H2,1-2H3
InChIKeyXGYAQCPVDQIFPA-UHFFFAOYSA-N
XLogP2.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.22
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

2-(Acetyloxy)-N-benzyl-N,N-dimethylethan-1-aminium bromide
CID 36079
Ethyl N-(3-ethoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alaninate
CID 93901
N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide
CID 102380672
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide
CID 134884527
N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine
CID 15546565
N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
CID 15546573
(s)-[But-3-enyl-(1-phenyl-ethyl)-amino]-acetic acid ethyl ester
CID 10956339
(R)-[But-3-enyl-(1-phenyl-ethyl)-amino]-acetic acid ethyl ester
CID 11161306
(Dibenzylamino) acetate
CID 17798482
2-Acetyloxyethyl-benzyl-dimethylazanium
CID 36080
2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate
CID 154640823
Ethyl 2,2-difluoro-3-[(1-methylethyl)(phenylmethyl)amino]propanoate
CID 156865624

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
The IUPAC name of ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate (CID 15339214) is ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate.
What is the SMILES notation for ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
The canonical SMILES for ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate is CCOC(=O)C#CC(CC)N(O)Cc1ccccc1.
What is the InChIKey of ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
The InChIKey is XGYAQCPVDQIFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-14(10-11-15(17)19-4-2)16(18)12-13-8-6-5-7-9-13/h5-9,14,18H,3-4,12H2,1-2H3.
What are the key properties of ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate?
ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate has a molecular weight of 261.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate is sourced from PubChem (CID 15339214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).