1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone

C12H23NO2 — CID 59910934

IUPAC1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone
SMILESCCC(O)[C@H]1[C@H](CC)C[C@H](C(C)=O)N1C
InChIInChI=1S/C12H23NO2/c1-5-9-7-10(8(3)14)13(4)12(9)11(15)6-2/h9-12,15H,5-7H2,1-4H3/t9-,10-,11?,12-/m1/s1
InChIKeyWAJYQBBTMOQAMW-MAPNCKNWSA-N
MW213.32 g/mol
LogP1.45
Rot. Bonds4

About 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone

1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 59910934) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone
PubChem CID59910934
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone
SMILESCCC(O)[C@H]1[C@H](CC)C[C@H](C(C)=O)N1C
InChIInChI=1S/C12H23NO2/c1-5-9-7-10(8(3)14)13(4)12(9)11(15)6-2/h9-12,15H,5-7H2,1-4H3/t9-,10-,11?,12-/m1/s1
InChIKeyWAJYQBBTMOQAMW-MAPNCKNWSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,6R,8S)-6-fluoro-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]propan-1-one
CID 177989414
1-[(3R,6R,8R)-6-fluoro-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]propan-1-one
CID 177989433
1-[6-Fluoro-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]propan-1-one
CID 177989616
1-(2-Hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 21075999
1-(2-Hydroxyethyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 21076001
1-(2-Hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 21076003
1-(3-Hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 21076004
(2S)-2-[(2R)-1,4-dihydroxy-2-methylbutyl]-1-methyl-azacyclotridecan-3-one
CID 59084188
1-[(2R,4R,5R)-5-(1,2-dihydroxyethyl)-4-ethylpyrrolidin-2-yl]ethanone
CID 59911058
1-[(2R,4R,5R)-5-(1,2-dihydroxyethyl)-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
CID 59911149
1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxyethyl)-1-methylpyrrolidin-2-yl]ethanone
CID 59911201
actinium;1-[(2R,4R,5R)-5-(1,2-dihydroxyethyl)-1-ethyl-4-(hydroxymethyl)pyrrolidin-2-yl]ethanone
CID 60089386

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone (CID 59910934) is 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone is CCC(O)[C@H]1[C@H](CC)C[C@H](C(C)=O)N1C.
What is the InChIKey of 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is WAJYQBBTMOQAMW-MAPNCKNWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-9-7-10(8(3)14)13(4)12(9)11(15)6-2/h9-12,15H,5-7H2,1-4H3/t9-,10-,11?,12-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone?
1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 213.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-ethyl-5-(1-hydroxypropyl)-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59910934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).