methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate

C14H16N2O3 — CID 58918772

IUPACmethyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate
SMILES[C-]#[N+]CC(=O)Nc1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C14H16N2O3/c1-15-10-13(17)16-12-8-6-11(7-9-12)4-3-5-14(18)19-2/h6-9H,3-5,10H2,2H3,(H,16,17)
InChIKeyOLKJVGYYDUIAFJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate

methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate (PubChem CID 58918772) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate
PubChem CID58918772
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate
SMILES[C-]#[N+]CC(=O)Nc1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C14H16N2O3/c1-15-10-13(17)16-12-8-6-11(7-9-12)4-3-5-14(18)19-2/h6-9H,3-5,10H2,2H3,(H,16,17)
InChIKeyOLKJVGYYDUIAFJ-UHFFFAOYSA-N
XLogP2.04
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
CID 14209810
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
N-[4-(diethylamino)phenyl]-2-isocyanoacetamide
CID 108814829
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
CID 118355522

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate (CID 58918772) is methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate is [C-]#[N+]CC(=O)Nc1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate?
The InChIKey is OLKJVGYYDUIAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-10-13(17)16-12-8-6-11(7-9-12)4-3-5-14(18)19-2/h6-9H,3-5,10H2,2H3,(H,16,17).
What are the key properties of methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate?
methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate has a molecular weight of 260.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate is sourced from PubChem (CID 58918772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).