1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone

C15H21NO3 — CID 102738494

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCC(C)C1CO)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-11-8-9-16(13(11)10-17)15(18)14(19-2)12-6-4-3-5-7-12/h3-7,11,13-14,17H,8-10H2,1-2H3
InChIKeyPXKNWBQCTKVFJK-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.60
Rot. Bonds4

About 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone

1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 102738494) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID102738494
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCC(C)C1CO)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-11-8-9-16(13(11)10-17)15(18)14(19-2)12-6-4-3-5-7-12/h3-7,11,13-14,17H,8-10H2,1-2H3
InChIKeyPXKNWBQCTKVFJK-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
1-(2-methoxy-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106741791
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
2-methoxy-1-[4-(2-methoxyethoxy)piperidin-1-yl]-2-phenylethanone
CID 90653649
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 102785114
2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738454
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
(3S)-4-[(2S)-2-methoxy-2-phenylacetyl]morpholine-3-carboxylic acid
CID 124513285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone (CID 102738494) is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone is COC(C(=O)N1CCC(C)C1CO)c1ccccc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is PXKNWBQCTKVFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-8-9-16(13(11)10-17)15(18)14(19-2)12-6-4-3-5-7-12/h3-7,11,13-14,17H,8-10H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 263.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 102738494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).