(5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone

C20H25NO4 — CID 129486999

IUPAC(5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone
SMILESCc1cc2occ(C(=O)N3CCOC[C@@H]3[C@H]3CCC[C@@H]3O)c2cc1C
InChIInChI=1S/C20H25NO4/c1-12-8-15-16(10-25-19(15)9-13(12)2)20(23)21-6-7-24-11-17(21)14-4-3-5-18(14)22/h8-10,14,17-18,22H,3-7,11H2,1-2H3/t14-,17-,18+/m1/s1
InChIKeyYCHCRMUVROGUQE-OLMNPRSZSA-N
MW343.42 g/mol
LogP3.05
Rot. Bonds2

About (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone

(5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone (PubChem CID 129486999) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone
PubChem CID129486999
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone
SMILESCc1cc2occ(C(=O)N3CCOC[C@@H]3[C@H]3CCC[C@@H]3O)c2cc1C
InChIInChI=1S/C20H25NO4/c1-12-8-15-16(10-25-19(15)9-13(12)2)20(23)21-6-7-24-11-17(21)14-4-3-5-18(14)22/h8-10,14,17-18,22H,3-7,11H2,1-2H3/t14-,17-,18+/m1/s1
InChIKeyYCHCRMUVROGUQE-OLMNPRSZSA-N
XLogP3.05
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone?
The IUPAC name of (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone (CID 129486999) is (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone.
What is the SMILES notation for (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone?
The canonical SMILES for (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone is Cc1cc2occ(C(=O)N3CCOC[C@@H]3[C@H]3CCC[C@@H]3O)c2cc1C.
What is the InChIKey of (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone?
The InChIKey is YCHCRMUVROGUQE-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-8-15-16(10-25-19(15)9-13(12)2)20(23)21-6-7-24-11-17(21)14-4-3-5-18(14)22/h8-10,14,17-18,22H,3-7,11H2,1-2H3/t14-,17-,18+/m1/s1.
What are the key properties of (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone?
(5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone has a molecular weight of 343.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1-benzofuran-3-yl)-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 129486999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).