methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate

C14H15NO4 — CID 146076174

IUPACmethyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
SMILESCC#CC(=O)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C14H15NO4/c1-4-5-13(16)15-9-10-6-7-12(18-2)11(8-10)14(17)19-3/h6-8H,9H2,1-3H3,(H,15,16)
InChIKeyFJNDNGZJNKDPBZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.12
Rot. Bonds4

About methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate

methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate (PubChem CID 146076174) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
PubChem CID146076174
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
SMILESCC#CC(=O)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C14H15NO4/c1-4-5-13(16)15-9-10-6-7-12(18-2)11(8-10)14(17)19-3/h6-8H,9H2,1-3H3,(H,15,16)
InChIKeyFJNDNGZJNKDPBZ-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-(methanesulfonamidomethyl)-2-methoxybenzoate
CID 51179291
methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
CID 100610786
methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
CID 58884067
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[(furan-3-carbonylamino)methyl]-2-methoxybenzoate
CID 51265623
methyl 5-[[(5-acetylthiophene-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 18113017

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate (CID 146076174) is methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate is CC#CC(=O)NCc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate?
The InChIKey is FJNDNGZJNKDPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-4-5-13(16)15-9-10-6-7-12(18-2)11(8-10)14(17)19-3/h6-8H,9H2,1-3H3,(H,15,16).
What are the key properties of methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate?
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate has a molecular weight of 261.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate is sourced from PubChem (CID 146076174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).