methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate

C16H20N2O4 — CID 22522141

IUPACmethyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
SMILESCCCCNC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1
InChIInChI=1S/C16H20N2O4/c1-3-4-9-17-15(19)11-18-12(14-6-5-10-22-14)7-8-13(18)16(20)21-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19)
InChIKeySEGYYZQBQDCAHA-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.45
Rot. Bonds7

About methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate

methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate (PubChem CID 22522141) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
PubChem CID22522141
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
SMILESCCCCNC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1
InChIInChI=1S/C16H20N2O4/c1-3-4-9-17-15(19)11-18-12(14-6-5-10-22-14)7-8-13(18)16(20)21-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19)
InChIKeySEGYYZQBQDCAHA-UHFFFAOYSA-N
XLogP2.45
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate (CID 22522141) is methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate is CCCCNC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1.
What is the InChIKey of methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
The InChIKey is SEGYYZQBQDCAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-4-9-17-15(19)11-18-12(14-6-5-10-22-14)7-8-13(18)16(20)21-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19).
What are the key properties of methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate?
methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(butylamino)-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 22522141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).