2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

C17H26N2O3 — CID 128982783

IUPAC2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
SMILESCO[C@H]1C[C@@H](CO)N(CC(=O)NCCc2ccccc2C)C1
InChIInChI=1S/C17H26N2O3/c1-13-5-3-4-6-14(13)7-8-18-17(21)11-19-10-16(22-2)9-15(19)12-20/h3-6,15-16,20H,7-12H2,1-2H3,(H,18,21)/t15-,16-/m0/s1
InChIKeyLMERQBQWRWBEKU-HOTGVXAUSA-N
MW306.41 g/mol
LogP0.74
Rot. Bonds7

About 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide (PubChem CID 128982783) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
PubChem CID128982783
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
SMILESCO[C@H]1C[C@@H](CO)N(CC(=O)NCCc2ccccc2C)C1
InChIInChI=1S/C17H26N2O3/c1-13-5-3-4-6-14(13)7-8-18-17(21)11-19-10-16(22-2)9-15(19)12-20/h3-6,15-16,20H,7-12H2,1-2H3,(H,18,21)/t15-,16-/m0/s1
InChIKeyLMERQBQWRWBEKU-HOTGVXAUSA-N
XLogP0.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]-2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]acetamide
CID 128983575
N-[2-(4-tert-butylphenyl)ethyl]-2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]acetamide
CID 128983572
N-(cyclohexylmethyl)-2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]acetamide
CID 128982897
N-[2-(2-methylphenyl)ethyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801947
(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 128987164
2-[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 60503424
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 47010786
4-methoxy-N-[2-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 79748999
2-(cyclopropylmethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide;hydrochloride
CID 119688191
N-[2-(2-methylphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95333668
1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904533
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 120758613

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide (CID 128982783) is 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide is CO[C@H]1C[C@@H](CO)N(CC(=O)NCCc2ccccc2C)C1.
What is the InChIKey of 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The InChIKey is LMERQBQWRWBEKU-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13-5-3-4-6-14(13)7-8-18-17(21)11-19-10-16(22-2)9-15(19)12-20/h3-6,15-16,20H,7-12H2,1-2H3,(H,18,21)/t15-,16-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide has a molecular weight of 306.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 128982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).