methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate

C14H15NO4 — CID 54922071

IUPACmethyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccccc1C#CCCO
InChIInChI=1S/C14H15NO4/c1-19-13(17)10-15-14(18)12-8-3-2-6-11(12)7-4-5-9-16/h2-3,6,8,16H,5,9-10H2,1H3,(H,15,18)
InChIKeyZYFLNUDUHBYZSK-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.32
Rot. Bonds4

About methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate

methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate (PubChem CID 54922071) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
PubChem CID54922071
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccccc1C#CCCO
InChIInChI=1S/C14H15NO4/c1-19-13(17)10-15-14(18)12-8-3-2-6-11(12)7-4-5-9-16/h2-3,6,8,16H,5,9-10H2,1H3,(H,15,18)
InChIKeyZYFLNUDUHBYZSK-UHFFFAOYSA-N
XLogP0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.32
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

methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
CID 61300517
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60815894
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
N-[2-[ethyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62640326
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448
methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoyl]amino]acetate
CID 23855602
2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62978560
N-[2-(ethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 54921802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate (CID 54922071) is methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccccc1C#CCCO.
What is the InChIKey of methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
The InChIKey is ZYFLNUDUHBYZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-13(17)10-15-14(18)12-8-3-2-6-11(12)7-4-5-9-16/h2-3,6,8,16H,5,9-10H2,1H3,(H,15,18).
What are the key properties of methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate has a molecular weight of 261.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate is sourced from PubChem (CID 54922071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).