methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate

C11H22NO3+ — CID 163130007

IUPACmethyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate
SMILESCOC[C@H](CCC(=O)OC)[NH+]1CCCC1
InChIInChI=1S/C11H21NO3/c1-14-9-10(5-6-11(13)15-2)12-7-3-4-8-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyFTYIRYHYBRBDBG-JTQLQIEISA-O
MW216.30 g/mol
LogP-0.37
Rot. Bonds6

About methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate

methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate (PubChem CID 163130007) has the molecular formula C11H22NO3+ and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate
PubChem CID163130007
Molecular FormulaC11H22NO3+
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Namemethyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate
SMILESCOC[C@H](CCC(=O)OC)[NH+]1CCCC1
InChIInChI=1S/C11H21NO3/c1-14-9-10(5-6-11(13)15-2)12-7-3-4-8-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyFTYIRYHYBRBDBG-JTQLQIEISA-O
XLogP-0.37
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate?
The IUPAC name of methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate (CID 163130007) is methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate.
What is the SMILES notation for methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate?
The canonical SMILES for methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate is COC[C@H](CCC(=O)OC)[NH+]1CCCC1.
What is the InChIKey of methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate?
The InChIKey is FTYIRYHYBRBDBG-JTQLQIEISA-O. The full InChI is InChI=1S/C11H21NO3/c1-14-9-10(5-6-11(13)15-2)12-7-3-4-8-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate?
methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate has a molecular weight of 216.30 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate is sourced from PubChem (CID 163130007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).