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

C13H23NO2 — CID 14784817

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-9-13(15)14-10-7-8-12(14)11-16-2/h3,12H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyWISVOBMIXKFNHA-LBPRGKRZSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds7

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

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one (PubChem CID 14784817) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
PubChem CID14784817
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-9-13(15)14-10-7-8-12(14)11-16-2/h3,12H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyWISVOBMIXKFNHA-LBPRGKRZSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(S)-3-Hept-6-enoyl-4-isopropyl-oxazolidin-2-one
CID 11053746
1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784819
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
3-Hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22121321
1-(2-Methoxyethyl)-5-prop-2-enylpyrrolidin-2-one
CID 58550039
methyl (2S)-1-non-8-enoylpyrrolidine-2-carboxylate
CID 70253287
pent-4-enyl (2S)-1-hept-6-enoylpyrrolidine-2-carboxylate
CID 90084422
Pent-4-enyl 1-hept-6-enoylpyrrolidine-2-carboxylate
CID 123945749
1-[2-(Methoxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 141037272
methyl (2S)-1-pent-4-enoylpyrrolidine-2-carboxylate
CID 141517438
1-[(2S,4S)-4-ethenyl-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 146359269

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one (CID 14784817) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one is C=CCCCCC(=O)N1CCC[C@H]1COC.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
The InChIKey is WISVOBMIXKFNHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-5-6-9-13(15)14-10-7-8-12(14)11-16-2/h3,12H,1,4-11H2,2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one is sourced from PubChem (CID 14784817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).