2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid

C15H18N2O4 — CID 63733269

IUPAC2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1
InChIInChI=1S/C15H18N2O4/c18-14(19)8-16-3-5-17(6-4-16)15(20)11-1-2-12-9-21-10-13(12)7-11/h1-2,7H,3-6,8-10H2,(H,18,19)
InChIKeyBIDKZWUOCZIPNS-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid

2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 63733269) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid
PubChem CID63733269
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1
InChIInChI=1S/C15H18N2O4/c18-14(19)8-16-3-5-17(6-4-16)15(20)11-1-2-12-9-21-10-13(12)7-11/h1-2,7H,3-6,8-10H2,(H,18,19)
InChIKeyBIDKZWUOCZIPNS-UHFFFAOYSA-N
XLogP0.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 80665805
1,3-dihydro-2-benzofuran-5-yl-(4-hydroxypiperidin-1-yl)methanone
CID 62112159
1,3-dihydro-2-benzofuran-5-yl-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 55229921
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500781
[4-(aminomethyl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119423730
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119624400
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid (CID 63733269) is 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1.
What is the InChIKey of 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is BIDKZWUOCZIPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(19)8-16-3-5-17(6-4-16)15(20)11-1-2-12-9-21-10-13(12)7-11/h1-2,7H,3-6,8-10H2,(H,18,19).
What are the key properties of 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid?
2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 63733269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).