N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide

C11H15BrN2O2S — CID 61214513

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)NCc2ccc(Br)s2)C1
InChIInChI=1S/C11H15BrN2O2S/c1-16-7-4-9(13-5-7)11(15)14-6-8-2-3-10(12)17-8/h2-3,7,9,13H,4-6H2,1H3,(H,14,15)
InChIKeyOSZMULOCRBVYNU-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.50
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 61214513) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID61214513
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)NCc2ccc(Br)s2)C1
InChIInChI=1S/C11H15BrN2O2S/c1-16-7-4-9(13-5-7)11(15)14-6-8-2-3-10(12)17-8/h2-3,7,9,13H,4-6H2,1H3,(H,14,15)
InChIKeyOSZMULOCRBVYNU-UHFFFAOYSA-N
XLogP1.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide (CID 61214513) is N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)NCc2ccc(Br)s2)C1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is OSZMULOCRBVYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-16-7-4-9(13-5-7)11(15)14-6-8-2-3-10(12)17-8/h2-3,7,9,13H,4-6H2,1H3,(H,14,15).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 61214513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).