1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

C19H28N2O3 — CID 125004805

IUPAC1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CC[C@@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H28N2O3/c1-15-5-6-17(24-2)16(11-15)12-18(22)21-10-7-19(23,14-21)13-20-8-3-4-9-20/h5-6,11,23H,3-4,7-10,12-14H2,1-2H3/t19-/m1/s1
InChIKeyTVCMCBVOGSCQSZ-LJQANCHMSA-N
MW332.44 g/mol
LogP1.61
Rot. Bonds5

About 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 125004805) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
PubChem CID125004805
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CC[C@@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H28N2O3/c1-15-5-6-17(24-2)16(11-15)12-18(22)21-10-7-19(23,14-21)13-20-8-3-4-9-20/h5-6,11,23H,3-4,7-10,12-14H2,1-2H3/t19-/m1/s1
InChIKeyTVCMCBVOGSCQSZ-LJQANCHMSA-N
XLogP1.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone with MolForge

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 155991746
[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 124967904
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46999052
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
1-ethyl-4-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 62161513
3-[(2-methoxy-5-methylphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 55140625
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128988914
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (CID 125004805) is 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is COc1ccc(C)cc1CC(=O)N1CC[C@@](O)(CN2CCCC2)C1.
What is the InChIKey of 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The InChIKey is TVCMCBVOGSCQSZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15-5-6-17(24-2)16(11-15)12-18(22)21-10-7-19(23,14-21)13-20-8-3-4-9-20/h5-6,11,23H,3-4,7-10,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 125004805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).