1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one

C15H27NO3 — CID 14784819

IUPAC1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1[C@H](COC)CC[C@H]1COC
InChIInChI=1S/C15H27NO3/c1-4-5-6-7-8-15(17)16-13(11-18-2)9-10-14(16)12-19-3/h4,13-14H,1,5-12H2,2-3H3/t13-,14-/m0/s1
InChIKeyLQGYDXBBKVLQSY-KBPBESRZSA-N
MW269.38 g/mol
LogP2.39
Rot. Bonds9

About 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one

1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one (PubChem CID 14784819) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
PubChem CID14784819
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1[C@H](COC)CC[C@H]1COC
InChIInChI=1S/C15H27NO3/c1-4-5-6-7-8-15(17)16-13(11-18-2)9-10-14(16)12-19-3/h4,13-14H,1,5-12H2,2-3H3/t13-,14-/m0/s1
InChIKeyLQGYDXBBKVLQSY-KBPBESRZSA-N
XLogP2.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(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
methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
CID 170029274
methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate
CID 170029498
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oct-7-ene-1,6-dione
CID 171786503
(5S)-5-(2-ethoxyethoxymethyl)-1-pent-4-enylpyrrolidin-2-one
CID 10491239
1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10944577
(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
ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate
CID 11499470

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
The IUPAC name of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one (CID 14784819) is 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one.
What is the SMILES notation for 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
The canonical SMILES for 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one is C=CCCCCC(=O)N1[C@H](COC)CC[C@H]1COC.
What is the InChIKey of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
The InChIKey is LQGYDXBBKVLQSY-KBPBESRZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-5-6-7-8-15(17)16-13(11-18-2)9-10-14(16)12-19-3/h4,13-14H,1,5-12H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one has a molecular weight of 269.38 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one is sourced from PubChem (CID 14784819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).