(2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone

C19H28N2O3 — CID 70704807

IUPAC(2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C19H28N2O3/c1-14-4-3-5-15(2)18(14)19(23)21-11-16(17(12-21)13-22)10-20-6-8-24-9-7-20/h3-5,16-17,22H,6-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyNVGYVDUTZGCPHF-IAGOWNOFSA-N
MW332.44 g/mol
LogP1.32
Rot. Bonds4

About (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone

(2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70704807) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70704807
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C19H28N2O3/c1-14-4-3-5-15(2)18(14)19(23)21-11-16(17(12-21)13-22)10-20-6-8-24-9-7-20/h3-5,16-17,22H,6-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyNVGYVDUTZGCPHF-IAGOWNOFSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 2201629
1-Butyl-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-2-(tetrahydropyran-4-ylmethyl)-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46882873
2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carboxamide
CID 73776799
2,4,6-trimethyl-N-[3-(morpholin-4-yl)propyl]benzamide
CID 3126370
2-(2-methoxyethyl)-7-[oxo-(4-propyl-1-piperazinyl)methyl]-3H-isoindol-1-one
CID 5308391
US10214537, Example 151
CID 132220330
(3'R*,4'R*)-1'-(2-methylbenzoyl)-1,4'-bipiperidine-3',4-diol
CID 26394591
2-[4-(2,5-dimethylbenzoyl)-2-morpholinyl]-N,N-dimethylethanamine
CID 45235539
N-{[(3S*,4S*)-3-hydroxy-1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl}-2-methylbenzamide
CID 56896364
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70714436
3-(Pyrrolidin-1-ylmethyl)-1-(2,4,5-trimethylbenzoyl)piperidin-3-OL
CID 70719016

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 70704807) is (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NVGYVDUTZGCPHF-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-4-3-5-15(2)18(14)19(23)21-11-16(17(12-21)13-22)10-20-6-8-24-9-7-20/h3-5,16-17,22H,6-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
(2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70704807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).