ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane

C13H29NO3 — CID 178050094

IUPACethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
SMILESCCC.CCO.COC[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C8H15NO2.C3H8.C2H6O/c1-7(10)9-5-3-4-8(9)6-11-2;1-3-2;1-2-3/h8H,3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3/t8-;;/m0../s1
InChIKeyGEALXNOUZXUWIN-JZGIKJSDSA-N
MW247.38 g/mol
LogP2.06
Rot. Bonds2

About ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane

ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane (PubChem CID 178050094) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane.

Molecular Properties

Compound Nameethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
PubChem CID178050094
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Nameethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
SMILESCCC.CCO.COC[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C8H15NO2.C3H8.C2H6O/c1-7(10)9-5-3-4-8(9)6-11-2;1-3-2;1-2-3/h8H,3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3/t8-;;/m0../s1
InChIKeyGEALXNOUZXUWIN-JZGIKJSDSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
1-[2-(methoxymethyl)azetidin-1-yl]ethanone
CID 176625607
1-[(2S)-2-(2-hydroxyethoxymethyl)pyrrolidin-1-yl]ethanone
CID 96551952
(2R)-2-chloro-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 129499508
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
2-(methoxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 110874580
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
ethane;propan-2-yl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 143059682
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 70853461

Frequently Asked Questions

What is the IUPAC name of ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane?
The IUPAC name of ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane (CID 178050094) is ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane.
What is the SMILES notation for ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane?
The canonical SMILES for ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane is CCC.CCO.COC[C@@H]1CCCN1C(C)=O.
What is the InChIKey of ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane?
The InChIKey is GEALXNOUZXUWIN-JZGIKJSDSA-N. The full InChI is InChI=1S/C8H15NO2.C3H8.C2H6O/c1-7(10)9-5-3-4-8(9)6-11-2;1-3-2;1-2-3/h8H,3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3/t8-;;/m0../s1.
What are the key properties of ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane?
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane has a molecular weight of 247.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane is sourced from PubChem (CID 178050094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).