1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one

C16H23NO3 — CID 102738084

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCC(C)C2CO)cc1
InChIInChI=1S/C16H23NO3/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-13(2)15(17)11-18/h3-6,13,15,18H,7-11H2,1-2H3
InChIKeyNDFHHQMKLPLHRS-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.99
Rot. Bonds5

About 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one

1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one (PubChem CID 102738084) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one
PubChem CID102738084
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCC(C)C2CO)cc1
InChIInChI=1S/C16H23NO3/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-13(2)15(17)11-18/h3-6,13,15,18H,7-11H2,1-2H3
InChIKeyNDFHHQMKLPLHRS-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
N-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 102737920
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
1-[4-(2-hydroxycyclopentyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 167918207
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
2-[1-[3-(4-methylphenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64603524
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one (CID 102738084) is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CCC(C)C2CO)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
The InChIKey is NDFHHQMKLPLHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-13(2)15(17)11-18/h3-6,13,15,18H,7-11H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one has a molecular weight of 277.36 g/mol, XLogP of 1.99, 5 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]-3-(4-methylphenoxy)propan-1-one is sourced from PubChem (CID 102738084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).