2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide

C18H26FN3O3 — CID 166615503

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCOc2ccccc2F)N1C
InChIInChI=1S/C18H26FN3O3/c1-13(23)21-12-15-8-7-14(22(15)2)11-18(24)20-9-10-25-17-6-4-3-5-16(17)19/h3-6,14-15H,7-12H2,1-2H3,(H,20,24)(H,21,23)/t14-,15+/m0/s1
InChIKeyNNEIZBHYEYMCMQ-LSDHHAIUSA-N
MW351.42 g/mol
LogP1.31
Rot. Bonds8

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide (PubChem CID 166615503) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
PubChem CID166615503
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCOc2ccccc2F)N1C
InChIInChI=1S/C18H26FN3O3/c1-13(23)21-12-15-8-7-14(22(15)2)11-18(24)20-9-10-25-17-6-4-3-5-16(17)19/h3-6,14-15H,7-12H2,1-2H3,(H,20,24)(H,21,23)/t14-,15+/m0/s1
InChIKeyNNEIZBHYEYMCMQ-LSDHHAIUSA-N
XLogP1.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
CID 171387878
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 166618468
N-[2-(2-fluorophenoxy)ethyl]-2-methylpropanamide
CID 110478459
N-[2-(2-fluorophenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119681187
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 166622994
N-[2-(2-fluorophenoxy)ethyl]-2-(2-methylphenoxy)acetamide
CID 18113601
2-(2-ethoxyphenoxy)-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 8961012
3-(cyclohexylcarbamoylamino)-N-[2-(2-fluorophenoxy)ethyl]propanamide
CID 18162061
2-ethyl-N-[2-(2-fluorophenoxy)ethyl]piperidine-1-carboxamide
CID 112970222
(2R)-2-amino-N-[2-(2-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119266845
N-[2-(2-fluorophenoxy)ethyl]cyclopent-3-ene-1-carboxamide
CID 131923892
N-[2-(2-fluorophenoxy)ethyl]-3-(methanesulfonamido)propanamide
CID 131921415

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide (CID 166615503) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCOc2ccccc2F)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide?
The InChIKey is NNEIZBHYEYMCMQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-13(23)21-12-15-8-7-14(22(15)2)11-18(24)20-9-10-25-17-6-4-3-5-16(17)19/h3-6,14-15H,7-12H2,1-2H3,(H,20,24)(H,21,23)/t14-,15+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide has a molecular weight of 351.42 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide is sourced from PubChem (CID 166615503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).