1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone

C15H21NO3 — CID 72854004

IUPAC1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@@H]1CN(C(=O)COCc2ccccc2)C[C@]1(C)O
InChIInChI=1S/C15H21NO3/c1-12-8-16(11-15(12,2)18)14(17)10-19-9-13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyCANHOGGNFWXAIW-DOMZBBRYSA-N
MW263.34 g/mol
LogP1.43
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 72854004) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID72854004
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@@H]1CN(C(=O)COCc2ccccc2)C[C@]1(C)O
InChIInChI=1S/C15H21NO3/c1-12-8-16(11-15(12,2)18)14(17)10-19-9-13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyCANHOGGNFWXAIW-DOMZBBRYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 97156480
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
N-[[(3S)-1-(2-phenylmethoxyacetyl)piperidin-3-yl]methyl]methanesulfonamide
CID 94029580
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119646015
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 119396607
1-[(3S,4R)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10343150
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylmethoxyethanone
CID 82016141

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 72854004) is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone is C[C@@H]1CN(C(=O)COCc2ccccc2)C[C@]1(C)O.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is CANHOGGNFWXAIW-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-8-16(11-15(12,2)18)14(17)10-19-9-13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 263.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 72854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).