methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate

C13H19NO4 — CID 115187971

IUPACmethyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
SMILESCCC(C(=O)NCCc1ccc(C)o1)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-4-11(13(16)17-3)12(15)14-8-7-10-6-5-9(2)18-10/h5-6,11H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyPGYAKMWBYZOMEF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.45
Rot. Bonds6

About methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate

methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate (PubChem CID 115187971) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
PubChem CID115187971
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
SMILESCCC(C(=O)NCCc1ccc(C)o1)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-4-11(13(16)17-3)12(15)14-8-7-10-6-5-9(2)18-10/h5-6,11H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyPGYAKMWBYZOMEF-UHFFFAOYSA-N
XLogP1.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-butyric acid
CID 2932477
6-(3-Furan-2-yl-acryloylamino)-hexanoic acid
CID 5750692
Icosa-5,8,11,14-tetraenoic acid (2-furan-2-yl-ethyl)-amide
CID 11143777
2-Furanethylamine, N,N,5-trimethyl-, hydrochloride
CID 38132
Ethyl 4-((1-(furan-2-yl)propan-2-yl)amino)-4-oxobutanoate
CID 49670427
N,N-diethyl-2-(3-methylfuran-2-yl)acetamide
CID 86101850
ethyl (1S)-1-[(E)-3-(furan-2-yl)-1-(methoxycarbonylamino)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 16758992
methyl (1S)-1-[(E)-3-(furan-2-yl)-1-(methoxycarbonylamino)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 16759005
N-[2-(5-methylfuran-2-yl)ethyl]cyclopentanecarboxamide
CID 45817470
N-(2-tert-butylsulfinylethyl)-2-(furan-2-yl)acetamide
CID 71847479
tert-butyl N-[2-methyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-4-yl]carbamate
CID 75388405
2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[2-(5-methyl-2-furyl)ethyl]acetamide
CID 90647476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate?
The IUPAC name of methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate (CID 115187971) is methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate.
What is the SMILES notation for methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate?
The canonical SMILES for methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate is CCC(C(=O)NCCc1ccc(C)o1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate?
The InChIKey is PGYAKMWBYZOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-11(13(16)17-3)12(15)14-8-7-10-6-5-9(2)18-10/h5-6,11H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate?
methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate is sourced from PubChem (CID 115187971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).