[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

C19H28N2O4 — CID 125004519

IUPAC[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CC[C@@](O)(CN3CCOCC3)C1)CCCC2
InChIInChI=1S/C19H28N2O4/c1-14-17(15-4-2-3-5-16(15)25-14)18(22)21-7-6-19(23,13-21)12-20-8-10-24-11-9-20/h23H,2-13H2,1H3/t19-/m1/s1
InChIKeySZBSDCMCLKRAMI-LJQANCHMSA-N
MW348.44 g/mol
LogP1.38
Rot. Bonds3

About [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 125004519) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID125004519
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CC[C@@](O)(CN3CCOCC3)C1)CCCC2
InChIInChI=1S/C19H28N2O4/c1-14-17(15-4-2-3-5-16(15)25-14)18(22)21-7-6-19(23,13-21)12-20-8-10-24-11-9-20/h23H,2-13H2,1H3/t19-/m1/s1
InChIKeySZBSDCMCLKRAMI-LJQANCHMSA-N
XLogP1.38
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 124989028
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 127248010
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 132770902
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124982202
(3-fluoro-4-methoxyphenyl)-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 127248054
2-cyclopentyl-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125007806
(4-ethylthiadiazol-5-yl)-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124948128
(5-ethyl-1,2-oxazol-3-yl)-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 125001962
4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 124977540
2-methyl-N-(1-methylpiperidin-4-yl)-N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 46957646

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 125004519) is [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1oc2c(c1C(=O)N1CC[C@@](O)(CN3CCOCC3)C1)CCCC2.
What is the InChIKey of [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is SZBSDCMCLKRAMI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-17(15-4-2-3-5-16(15)25-14)18(22)21-7-6-19(23,13-21)12-20-8-10-24-11-9-20/h23H,2-13H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone has a molecular weight of 348.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 125004519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).