(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one

C11H15BrN2O2 — CID 99833862

IUPAC(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one
SMILESC[C@H]1C(=O)N(C)CCN1Cc1ccc(Br)o1
InChIInChI=1S/C11H15BrN2O2/c1-8-11(15)13(2)5-6-14(8)7-9-3-4-10(12)16-9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyWCFYRFPMUIUTJP-QMMMGPOBSA-N
MW287.16 g/mol
LogP1.70
Rot. Bonds2

About (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one

(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one (PubChem CID 99833862) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one
PubChem CID99833862
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one
SMILESC[C@H]1C(=O)N(C)CCN1Cc1ccc(Br)o1
InChIInChI=1S/C11H15BrN2O2/c1-8-11(15)13(2)5-6-14(8)7-9-3-4-10(12)16-9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyWCFYRFPMUIUTJP-QMMMGPOBSA-N
XLogP1.70
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one (CID 99833862) is (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one is C[C@H]1C(=O)N(C)CCN1Cc1ccc(Br)o1.
What is the InChIKey of (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is WCFYRFPMUIUTJP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8-11(15)13(2)5-6-14(8)7-9-3-4-10(12)16-9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one?
(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 287.16 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 99833862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).