1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone

C13H20N2O3 — CID 59911103

IUPAC1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone
SMILESC#CONC(C)[C@H]1[C@H](C(C)=O)C[C@H](C(C)=O)N1C
InChIInChI=1S/C13H20N2O3/c1-6-18-14-8(2)13-11(9(3)16)7-12(10(4)17)15(13)5/h1,8,11-14H,7H2,2-5H3/t8?,11-,12+,13-/m0/s1
InChIKeyMBWQXHWTQGSPNS-LGPYELJSSA-N
MW252.31 g/mol
LogP0.35
Rot. Bonds5

About 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone

1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone (PubChem CID 59911103) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone
PubChem CID59911103
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone
SMILESC#CONC(C)[C@H]1[C@H](C(C)=O)C[C@H](C(C)=O)N1C
InChIInChI=1S/C13H20N2O3/c1-6-18-14-8(2)13-11(9(3)16)7-12(10(4)17)15(13)5/h1,8,11-14H,7H2,2-5H3/t8?,11-,12+,13-/m0/s1
InChIKeyMBWQXHWTQGSPNS-LGPYELJSSA-N
XLogP0.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-5-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-2-yl]ethanone
CID 23384662
(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid
CID 59911178
(2R,5R)-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid
CID 59911159
1-(1-propan-2-ylaziridin-2-yl)ethanone
CID 160809757
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
1-[(2S,4R)-4-amino-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366301
1-[(1S,2S)-2-methoxycyclopropyl]ethanone
CID 134856757
(2R,3R,5R)-5-acetyl-3-ethyl-1-methylpyrrolidine-2-carbaldehyde
CID 59911440
[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium
CID 59910969
dimethyl (2S,4R,5R)-1-hydroxy-5-methylpyrrolidine-2,4-dicarboxylate
CID 102334991
1-[(2R)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 59945997
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone (CID 59911103) is 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone is C#CONC(C)[C@H]1[C@H](C(C)=O)C[C@H](C(C)=O)N1C.
What is the InChIKey of 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone?
The InChIKey is MBWQXHWTQGSPNS-LGPYELJSSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-6-18-14-8(2)13-11(9(3)16)7-12(10(4)17)15(13)5/h1,8,11-14H,7H2,2-5H3/t8?,11-,12+,13-/m0/s1.
What are the key properties of 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone?
1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone has a molecular weight of 252.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 59911103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).