[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

C18H26N2O4 — CID 70715221

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cc1O
InChIInChI=1S/C18H26N2O4/c1-13-2-3-14(8-17(13)22)18(23)20-10-15(16(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,15-16,21-22H,4-7,9-12H2,1H3/t15-,16-/m1/s1
InChIKeyDIUCDGQVEZIKTI-HZPDHXFCSA-N
MW334.42 g/mol
LogP0.71
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (PubChem CID 70715221) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
PubChem CID70715221
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cc1O
InChIInChI=1S/C18H26N2O4/c1-13-2-3-14(8-17(13)22)18(23)20-10-15(16(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,15-16,21-22H,4-7,9-12H2,1H3/t15-,16-/m1/s1
InChIKeyDIUCDGQVEZIKTI-HZPDHXFCSA-N
XLogP0.71
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133134656
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70717193
(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133113901
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 133127339
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 70764759
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
2,3-dihydro-1H-inden-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133112271
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (CID 70715221) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cc1O.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The InChIKey is DIUCDGQVEZIKTI-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-2-3-14(8-17(13)22)18(23)20-10-15(16(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,15-16,21-22H,4-7,9-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone has a molecular weight of 334.42 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 70715221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).