[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone

C17H21NO2 — CID 123841527

IUPAC[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILESC=CC(=C)OCC1CCCN1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO2/c1-4-14(3)20-12-16-6-5-11-18(16)17(19)15-9-7-13(2)8-10-15/h4,7-10,16H,1,3,5-6,11-12H2,2H3
InChIKeyAFXCRGMZRBGELN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.32
Rot. Bonds5

About [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone

[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 123841527) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
PubChem CID123841527
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILESC=CC(=C)OCC1CCCN1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO2/c1-4-14(3)20-12-16-6-5-11-18(16)17(19)15-9-7-13(2)8-10-15/h4,7-10,16H,1,3,5-6,11-12H2,2H3
InChIKeyAFXCRGMZRBGELN-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 123215463
[2-(2-aminooxyethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 82044979
4-[[(2R)-1-(4-methylbenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900722
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
ethyl 2-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54261417
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 118775706
(4-methylphenyl)-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 121451699
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
CID 119631125

Frequently Asked Questions

What is the IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone (CID 123841527) is [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone is C=CC(=C)OCC1CCCN1C(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is AFXCRGMZRBGELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-14(3)20-12-16-6-5-11-18(16)17(19)15-9-7-13(2)8-10-15/h4,7-10,16H,1,3,5-6,11-12H2,2H3.
What are the key properties of [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone?
[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 271.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 123841527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).