methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate

C13H18BrNO4 — CID 99833623

IUPACmethyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)C1CCN(Cc2ccc(Br)o2)CC1
InChIInChI=1S/C13H18BrNO4/c1-18-13(17)12(16)9-4-6-15(7-5-9)8-10-2-3-11(14)19-10/h2-3,9,12,16H,4-8H2,1H3/t12-/m1/s1
InChIKeyNRCBAJPFWMDWKO-GFCCVEGCSA-N
MW332.19 g/mol
LogP1.79
Rot. Bonds4

About methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 99833623) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID99833623
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Namemethyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)C1CCN(Cc2ccc(Br)o2)CC1
InChIInChI=1S/C13H18BrNO4/c1-18-13(17)12(16)9-4-6-15(7-5-9)8-10-2-3-11(14)19-10/h2-3,9,12,16H,4-8H2,1H3/t12-/m1/s1
InChIKeyNRCBAJPFWMDWKO-GFCCVEGCSA-N
XLogP1.79
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[4-(1-aminoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 63596044
methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 129403207
1-[(5-bromofuran-2-yl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine
CID 113283386
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
CID 97151791
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151809
methyl 2-hydroxy-2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]acetate
CID 75431209
methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238831
methyl (2R)-2-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238863
methyl 2-[1-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 75497441
1-[(5-bromofuran-2-yl)methyl]-4-methylpiperazine
CID 2838208
methyl (2S)-2-[1-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151812

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate (CID 99833623) is methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@H](O)C1CCN(Cc2ccc(Br)o2)CC1.
What is the InChIKey of methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is NRCBAJPFWMDWKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-18-13(17)12(16)9-4-6-15(7-5-9)8-10-2-3-11(14)19-10/h2-3,9,12,16H,4-8H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 332.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 99833623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).