5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide

C12H15BrN2O4 — CID 61408960

IUPAC5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCCC1CO)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O4/c13-10-4-3-9(19-10)12(18)14-6-11(17)15-5-1-2-8(15)7-16/h3-4,8,16H,1-2,5-7H2,(H,14,18)
InChIKeyCSWYXYANBOWENV-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.76
Rot. Bonds4

About 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 61408960) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
PubChem CID61408960
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCCC1CO)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O4/c13-10-4-3-9(19-10)12(18)14-6-11(17)15-5-1-2-8(15)7-16/h3-4,8,16H,1-2,5-7H2,(H,14,18)
InChIKeyCSWYXYANBOWENV-UHFFFAOYSA-N
XLogP0.76
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 62468460
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
5-bromo-N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]furan-2-carboxamide
CID 47102374
4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
5-bromo-N-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 55955381
N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 99609425
5-bromo-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]furan-2-carboxamide
CID 51161739
2-chloro-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411188
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 79030355
3-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359457
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 112809261
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide (CID 61408960) is 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide is O=C(NCC(=O)N1CCCC1CO)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is CSWYXYANBOWENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c13-10-4-3-9(19-10)12(18)14-6-11(17)15-5-1-2-8(15)7-16/h3-4,8,16H,1-2,5-7H2,(H,14,18).
What are the key properties of 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 331.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 61408960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).