ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate

C14H14FNO4 — CID 60820951

IUPACethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(F)ccc1C#CCO
InChIInChI=1S/C14H14FNO4/c1-2-20-13(18)9-16-14(19)12-8-11(15)6-5-10(12)4-3-7-17/h5-6,8,17H,2,7,9H2,1H3,(H,16,19)
InChIKeyPMHFURWAQSAKSM-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.46
Rot. Bonds4

About ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate

ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate (PubChem CID 60820951) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate
PubChem CID60820951
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Nameethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(F)ccc1C#CCO
InChIInChI=1S/C14H14FNO4/c1-2-20-13(18)9-16-14(19)12-8-11(15)6-5-10(12)4-3-7-17/h5-6,8,17H,2,7,9H2,1H3,(H,16,19)
InChIKeyPMHFURWAQSAKSM-UHFFFAOYSA-N
XLogP0.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
N-(2-ethoxy-2-methylpropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 114943850
N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816589
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816119
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
N-[2-[cyclopropyl(methyl)amino]ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62978382
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 61447353
N-(3-ethoxypropyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816584
N-(3-ethoxypropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816580
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 65481168
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate (CID 60820951) is ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1cc(F)ccc1C#CCO.
What is the InChIKey of ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate?
The InChIKey is PMHFURWAQSAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-2-20-13(18)9-16-14(19)12-8-11(15)6-5-10(12)4-3-7-17/h5-6,8,17H,2,7,9H2,1H3,(H,16,19).
What are the key properties of ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate?
ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate has a molecular weight of 279.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetate is sourced from PubChem (CID 60820951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).