N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide

C17H26N2O4 — CID 71687120

IUPACN-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCCOc1ccc(CN2C[C@@H](NC(=O)COC)C[C@H]2CO)cc1
InChIInChI=1S/C17H26N2O4/c1-3-23-16-6-4-13(5-7-16)9-19-10-14(8-15(19)11-20)18-17(21)12-22-2/h4-7,14-15,20H,3,8-12H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyUIWFDTYJKKQSOW-GJZGRUSLSA-N
MW322.41 g/mol
LogP0.78
Rot. Bonds8

About N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 71687120) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID71687120
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC NameN-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCCOc1ccc(CN2C[C@@H](NC(=O)COC)C[C@H]2CO)cc1
InChIInChI=1S/C17H26N2O4/c1-3-23-16-6-4-13(5-7-16)9-19-10-14(8-15(19)11-20)18-17(21)12-22-2/h4-7,14-15,20H,3,8-12H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyUIWFDTYJKKQSOW-GJZGRUSLSA-N
XLogP0.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 71687130
N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
CID 71687101
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42366473
N-[2-[(4-ethoxyphenyl)methyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143237
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
N-[3-(4-ethoxyphenyl)propyl]-2-methoxyacetamide
CID 100569556
2-(4-ethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 78785999
N-cyclopropyl-2-[(2S)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95708991
N-cyclopropyl-2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56884569
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
2-(4-ethoxyphenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47909972
2-(4-ethoxyphenyl)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108553966

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 71687120) is N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide is CCOc1ccc(CN2C[C@@H](NC(=O)COC)C[C@H]2CO)cc1.
What is the InChIKey of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is UIWFDTYJKKQSOW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-3-23-16-6-4-13(5-7-16)9-19-10-14(8-15(19)11-20)18-17(21)12-22-2/h4-7,14-15,20H,3,8-12H2,1-2H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 322.41 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 71687120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).