1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one

C15H21NO3 — CID 79028625

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)19-10-8-15(18)16-9-4-6-13(16)11-17/h2-3,5,7,13,17H,4,6,8-11H2,1H3/t13-/m0/s1
InChIKeyJJQQKIZEDIYQMG-ZDUSSCGKSA-N
MW263.34 g/mol
LogP1.75
Rot. Bonds5

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 79028625) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID79028625
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)19-10-8-15(18)16-9-4-6-13(16)11-17/h2-3,5,7,13,17H,4,6,8-11H2,1H3/t13-/m0/s1
InChIKeyJJQQKIZEDIYQMG-ZDUSSCGKSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 60592852
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-phenylphenoxy)propan-1-one
CID 119650965
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119650964
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
N-[(3S)-1-[3-(2-methylphenoxy)propanoyl]piperidin-3-yl]methanesulfonamide
CID 97072958
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119631870

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 79028625) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is JJQQKIZEDIYQMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-5-2-3-7-14(12)19-10-8-15(18)16-9-4-6-13(16)11-17/h2-3,5,7,13,17H,4,6,8-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 79028625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).