1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone

C18H24N2O3 — CID 96500781

IUPAC1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)COC2)N1CCN([C@@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C18H24N2O3/c21-17-3-1-2-16(17)19-6-8-20(9-7-19)18(22)13-4-5-14-11-23-12-15(14)10-13/h4-5,10,16-17,21H,1-3,6-9,11-12H2/t16-,17+/m1/s1
InChIKeyHVXMSZQDXCYBNN-SJORKVTESA-N
MW316.40 g/mol
LogP1.39
Rot. Bonds2

About 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone

1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone (PubChem CID 96500781) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
PubChem CID96500781
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)COC2)N1CCN([C@@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C18H24N2O3/c21-17-3-1-2-16(17)19-6-8-20(9-7-19)18(22)13-4-5-14-11-23-12-15(14)10-13/h4-5,10,16-17,21H,1-3,6-9,11-12H2/t16-,17+/m1/s1
InChIKeyHVXMSZQDXCYBNN-SJORKVTESA-N
XLogP1.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
[4-(aminomethyl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119423730
(3,5-difluorophenyl)-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 97010440
2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid
CID 63733269
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 95759043
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 95759040
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 80665805
[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 96500738
[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63744725
1,3-dihydro-2-benzofuran-5-yl-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95342094
(1,2-dimethylbenzimidazol-5-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759028

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone (CID 96500781) is 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone is O=C(c1ccc2c(c1)COC2)N1CCN([C@@H]2CCC[C@@H]2O)CC1.
What is the InChIKey of 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
The InChIKey is HVXMSZQDXCYBNN-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17-3-1-2-16(17)19-6-8-20(9-7-19)18(22)13-4-5-14-11-23-12-15(14)10-13/h4-5,10,16-17,21H,1-3,6-9,11-12H2/t16-,17+/m1/s1.
What are the key properties of 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone?
1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone has a molecular weight of 316.40 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone is sourced from PubChem (CID 96500781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).