[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

C18H31N3O3 — CID 70745693

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cc(C)n(C)c2C)C[C@@H]1CO
InChIInChI=1S/C18H31N3O3/c1-13-8-17(14(2)20(13)4)18(23)21-10-15(16(11-21)12-22)9-19(3)6-7-24-5/h8,15-16,22H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
InChIKeyHVZGRBARZQHSAP-HZPDHXFCSA-N
MW337.46 g/mol
LogP0.90
Rot. Bonds7

About [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 70745693) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID70745693
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cc(C)n(C)c2C)C[C@@H]1CO
InChIInChI=1S/C18H31N3O3/c1-13-8-17(14(2)20(13)4)18(23)21-10-15(16(11-21)12-22)9-19(3)6-7-24-5/h8,15-16,22H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
InChIKeyHVZGRBARZQHSAP-HZPDHXFCSA-N
XLogP0.90
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 70714550
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 70783049
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70749653
(2,3-dimethyl-1H-indol-7-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70705959
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 72920843
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 72915518
(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72881136
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone
CID 70755454
[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]methanol
CID 70777752
(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 70762995

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 70745693) is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is COCCN(C)C[C@@H]1CN(C(=O)c2cc(C)n(C)c2C)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is HVZGRBARZQHSAP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13-8-17(14(2)20(13)4)18(23)21-10-15(16(11-21)12-22)9-19(3)6-7-24-5/h8,15-16,22H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 337.46 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 70745693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).