ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate

C16H21NO3 — CID 15339216

IUPACethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
SMILESCCOC(=O)C#CC(C(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-20-16(18)11-10-15(13(2)3)17(19)12-14-8-6-5-7-9-14/h5-9,13,15,19H,4,12H2,1-3H3
InChIKeyGLPWYBJLNRSJJO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.47
Rot. Bonds5

About ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate

ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate (PubChem CID 15339216) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
PubChem CID15339216
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
SMILESCCOC(=O)C#CC(C(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-20-16(18)11-10-15(13(2)3)17(19)12-14-8-6-5-7-9-14/h5-9,13,15,19H,4,12H2,1-3H3
InChIKeyGLPWYBJLNRSJJO-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.47
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

N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl N-(3-ethoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alaninate
CID 93901
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
2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate
CID 154640823
Ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate
CID 174680534
Ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate
CID 174680580
1-Benzyl-2,3-dimethylpiperidin-4-yl acetate
CID 3901493
Tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
CID 11088006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
The IUPAC name of ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate (CID 15339216) is ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate.
What is the SMILES notation for ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
The canonical SMILES for ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate is CCOC(=O)C#CC(C(C)C)N(O)Cc1ccccc1.
What is the InChIKey of ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
The InChIKey is GLPWYBJLNRSJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-16(18)11-10-15(13(2)3)17(19)12-14-8-6-5-7-9-14/h5-9,13,15,19H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate has a molecular weight of 275.35 g/mol, XLogP of 2.47, 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]-5-methylhex-2-ynoate is sourced from PubChem (CID 15339216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).