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

C14H17NO3 — CID 15339213

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

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

ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate (PubChem CID 15339213) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate
PubChem CID15339213
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate
SMILESCCOC(=O)C#CC(C)N(O)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(16)10-9-12(2)15(17)11-13-7-5-4-6-8-13/h4-8,12,17H,3,11H2,1-2H3
InChIKeyQMRVVACCIOHTQM-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

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]pent-2-ynoate?
The IUPAC name of ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate (CID 15339213) is ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate.
What is the SMILES notation for ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate?
The canonical SMILES for ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate is CCOC(=O)C#CC(C)N(O)Cc1ccccc1.
What is the InChIKey of ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate?
The InChIKey is QMRVVACCIOHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(16)10-9-12(2)15(17)11-13-7-5-4-6-8-13/h4-8,12,17H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate?
ethyl 4-[benzyl(hydroxy)amino]pent-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 ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate is sourced from PubChem (CID 15339213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).