methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate

C18H24N2O4 — CID 125135891

IUPACmethyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCOC(=O)C1=C(C)O[C@@H](CN2CCN(c3ccccc3O)CC2)C1
InChIInChI=1S/C18H24N2O4/c1-13-15(18(22)23-2)11-14(24-13)12-19-7-9-20(10-8-19)16-5-3-4-6-17(16)21/h3-6,14,21H,7-12H2,1-2H3/t14-/m1/s1
InChIKeyIJOBWPVOPTVDAJ-CQSZACIVSA-N
MW332.40 g/mol
LogP1.75
Rot. Bonds4

About methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate

methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 125135891) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate
PubChem CID125135891
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCOC(=O)C1=C(C)O[C@@H](CN2CCN(c3ccccc3O)CC2)C1
InChIInChI=1S/C18H24N2O4/c1-13-15(18(22)23-2)11-14(24-13)12-19-7-9-20(10-8-19)16-5-3-4-6-17(16)21/h3-6,14,21H,7-12H2,1-2H3/t14-/m1/s1
InChIKeyIJOBWPVOPTVDAJ-CQSZACIVSA-N
XLogP1.75
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate (CID 125135891) is methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate is COC(=O)C1=C(C)O[C@@H](CN2CCN(c3ccccc3O)CC2)C1.
What is the InChIKey of methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is IJOBWPVOPTVDAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-15(18(22)23-2)11-14(24-13)12-19-7-9-20(10-8-19)16-5-3-4-6-17(16)21/h3-6,14,21H,7-12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate?
methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 125135891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).