[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone

C16H23NO3 — CID 95782192

IUPAC[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCOCCOC[C@H]1CCN(C(=O)c2ccccc2C)C1
InChIInChI=1S/C16H23NO3/c1-13-5-3-4-6-15(13)16(18)17-8-7-14(11-17)12-20-10-9-19-2/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyHIPPPBIBFRAVCG-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.12
Rot. Bonds6

About [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone

[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 95782192) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
PubChem CID95782192
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCOCCOC[C@H]1CCN(C(=O)c2ccccc2C)C1
InChIInChI=1S/C16H23NO3/c1-13-5-3-4-6-15(13)16(18)17-8-7-14(11-17)12-20-10-9-19-2/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyHIPPPBIBFRAVCG-AWEZNQCLSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64598036
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747988
(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568387
(2-fluoro-3-methylphenyl)-[(3R)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 124752994
(3,6-dichloro-2-pyridinyl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 71993989
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone (CID 95782192) is [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone is COCCOC[C@H]1CCN(C(=O)c2ccccc2C)C1.
What is the InChIKey of [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is HIPPPBIBFRAVCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-5-3-4-6-15(13)16(18)17-8-7-14(11-17)12-20-10-9-19-2/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone?
[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 277.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 95782192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).