1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

C13H23NO3 — CID 10944577

IUPAC1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C13H23NO3/c1-4-5-6-13(15)14-11(9-16-2)7-8-12(14)10-17-3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyZYXQBYDITPHISB-VXGBXAGGSA-N
MW241.33 g/mol
LogP1.61
Rot. Bonds7

About 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 10944577) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID10944577
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C13H23NO3/c1-4-5-6-13(15)14-11(9-16-2)7-8-12(14)10-17-3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyZYXQBYDITPHISB-VXGBXAGGSA-N
XLogP1.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 102184615
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-(2-Methoxyethyl)-5-prop-2-enylpyrrolidin-2-one
CID 58550039
1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-ethylhepta-3,6-dien-1-one
CID 140239674
1-[(2S,4S)-4-ethenyl-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 146359269
(5S)-5-(2-ethoxyethoxymethyl)-1-pent-4-enylpyrrolidin-2-one
CID 10491239
(E)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-2-en-1-one
CID 10966664
(Z,2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-methylpent-3-en-1-one
CID 11054240
(2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one
CID 11132311

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 10944577) is 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1[C@@H](COC)CC[C@@H]1COC.
What is the InChIKey of 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is ZYXQBYDITPHISB-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-6-13(15)14-11(9-16-2)7-8-12(14)10-17-3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 241.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 10944577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).