4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one

C13H25NO3 — CID 167303155

IUPAC4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one
SMILESCOC[C@@H]1CCCN1CCCOCCC(C)=O
InChIInChI=1S/C13H25NO3/c1-12(15)6-10-17-9-4-8-14-7-3-5-13(14)11-16-2/h13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyYZFDHTLTPJWTLB-ZDUSSCGKSA-N
MW243.35 g/mol
LogP1.48
Rot. Bonds9

About 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one

4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one (PubChem CID 167303155) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one.

Molecular Properties

Compound Name4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one
PubChem CID167303155
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one
SMILESCOC[C@@H]1CCCN1CCCOCCC(C)=O
InChIInChI=1S/C13H25NO3/c1-12(15)6-10-17-9-4-8-14-7-3-5-13(14)11-16-2/h13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyYZFDHTLTPJWTLB-ZDUSSCGKSA-N
XLogP1.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one?
The IUPAC name of 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one (CID 167303155) is 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one.
What is the SMILES notation for 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one?
The canonical SMILES for 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one is COC[C@@H]1CCCN1CCCOCCC(C)=O.
What is the InChIKey of 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one?
The InChIKey is YZFDHTLTPJWTLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(15)6-10-17-9-4-8-14-7-3-5-13(14)11-16-2/h13H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one?
4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one has a molecular weight of 243.35 g/mol, XLogP of 1.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]butan-2-one is sourced from PubChem (CID 167303155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).