3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

C18H25NO2 — CID 10755729

IUPAC3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CC(C)CC(=O)N1CCC[C@H]1COCc1ccccc1
InChIInChI=1S/C18H25NO2/c1-3-15(2)12-18(20)19-11-7-10-17(19)14-21-13-16-8-5-4-6-9-16/h3-6,8-9,15,17H,1,7,10-14H2,2H3/t15?,17-/m0/s1
InChIKeyFQXPLGIGUYHJSZ-LWKPJOBUSA-N
MW287.40 g/mol
LogP3.41
Rot. Bonds7

About 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 10755729) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID10755729
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CC(C)CC(=O)N1CCC[C@H]1COCc1ccccc1
InChIInChI=1S/C18H25NO2/c1-3-15(2)12-18(20)19-11-7-10-17(19)14-21-13-16-8-5-4-6-9-16/h3-6,8-9,15,17H,1,7,10-14H2,2H3/t15?,17-/m0/s1
InChIKeyFQXPLGIGUYHJSZ-LWKPJOBUSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(phenylmethoxymethyl)-1-prop-2-enylpyrrolidine
CID 11817116
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one
CID 14788306
(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide
CID 6606266
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
2-phenylmethoxy-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94819194
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 10755729) is 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CC(C)CC(=O)N1CCC[C@H]1COCc1ccccc1.
What is the InChIKey of 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is FQXPLGIGUYHJSZ-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-15(2)12-18(20)19-11-7-10-17(19)14-21-13-16-8-5-4-6-9-16/h3-6,8-9,15,17H,1,7,10-14H2,2H3/t15?,17-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 10755729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).