methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate

C14H17NO5 — CID 47131795

IUPACmethyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
SMILESCOC(=O)CCC(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H17NO5/c1-19-13(17)8-7-12(16)15-9-10-3-5-11(6-4-10)14(18)20-2/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyHUPWOCJTSZFKMT-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.04
Rot. Bonds6

About methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate

methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate (PubChem CID 47131795) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
PubChem CID47131795
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
SMILESCOC(=O)CCC(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H17NO5/c1-19-13(17)8-7-12(16)15-9-10-3-5-11(6-4-10)14(18)20-2/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyHUPWOCJTSZFKMT-UHFFFAOYSA-N
XLogP1.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
2-benzamidoethyl Benzoate
CID 5131781
4-(Acetamidomethyl)benzoic acid
CID 506064
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
N-isopropylterephthalamic acid
CID 69903
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
benzoic acid, 2-((octadecylamino)carbonyl)-, monosodium salt
CID 23662562
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
4-[(3-Phosphono-propylamino)-methyl]-benzoic acid heptyl ester
CID 10215741

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate (CID 47131795) is methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate is COC(=O)CCC(=O)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate?
The InChIKey is HUPWOCJTSZFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-13(17)8-7-12(16)15-9-10-3-5-11(6-4-10)14(18)20-2/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate?
methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate has a molecular weight of 279.29 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate is sourced from PubChem (CID 47131795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).