2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide

C18H27N3O4 — CID 70721320

IUPAC2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
SMILESCCN(CCO)C[C@@H]1CN(C(=O)C(=O)Nc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C18H27N3O4/c1-2-20(8-9-22)10-14-11-21(12-15(14)13-23)18(25)17(24)19-16-6-4-3-5-7-16/h3-7,14-15,22-23H,2,8-13H2,1H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyJSMMBZMJWCLFFC-HUUCEWRRSA-N
MW349.43 g/mol
LogP0.01
Rot. Bonds7

About 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide

2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide (PubChem CID 70721320) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
PubChem CID70721320
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
SMILESCCN(CCO)C[C@@H]1CN(C(=O)C(=O)Nc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C18H27N3O4/c1-2-20(8-9-22)10-14-11-21(12-15(14)13-23)18(25)17(24)19-16-6-4-3-5-7-16/h3-7,14-15,22-23H,2,8-13H2,1H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyJSMMBZMJWCLFFC-HUUCEWRRSA-N
XLogP0.01
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide?
The IUPAC name of 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide (CID 70721320) is 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide is CCN(CCO)C[C@@H]1CN(C(=O)C(=O)Nc2ccccc2)C[C@@H]1CO.
What is the InChIKey of 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide?
The InChIKey is JSMMBZMJWCLFFC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-20(8-9-22)10-14-11-21(12-15(14)13-23)18(25)17(24)19-16-6-4-3-5-7-16/h3-7,14-15,22-23H,2,8-13H2,1H3,(H,19,24)/t14-,15-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide?
2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide has a molecular weight of 349.43 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide is sourced from PubChem (CID 70721320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).