1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione

C14H23NO3 — CID 171786503

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione
SMILESC=CC(=O)CCCCC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C14H23NO3/c1-3-13(16)8-4-5-9-14(17)15-10-6-7-12(15)11-18-2/h3,12H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyGMLIJUPSQYJNDB-LBPRGKRZSA-N
MW253.34 g/mol
LogP1.94
Rot. Bonds8

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione (PubChem CID 171786503) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione
PubChem CID171786503
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione
SMILESC=CC(=O)CCCCC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C14H23NO3/c1-3-13(16)8-4-5-9-14(17)15-10-6-7-12(15)11-18-2/h3,12H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyGMLIJUPSQYJNDB-LBPRGKRZSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784817
1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784819
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione
CID 171083813
dodec-1-ene;ethane;hept-1-en-3-one;7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-2-one;propane
CID 172388878
2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one
CID 10868322

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione (CID 171786503) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione is C=CC(=O)CCCCC(=O)N1CCC[C@H]1COC.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione?
The InChIKey is GMLIJUPSQYJNDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-13(16)8-4-5-9-14(17)15-10-6-7-12(15)11-18-2/h3,12H,1,4-11H2,2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione has a molecular weight of 253.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione is sourced from PubChem (CID 171786503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).