1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one

C17H25NO2 — CID 124735066

IUPAC1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C17H25NO2/c1-13-12-16(15-8-5-4-6-9-15)14(2)18(13)17(19)10-7-11-20-3/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t13-,14-,16+/m1/s1
InChIKeyNAZHRUHMNOGQOE-FMKPAKJESA-N
MW275.39 g/mol
LogP3.21
Rot. Bonds5

About 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one

1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one (PubChem CID 124735066) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one
PubChem CID124735066
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C17H25NO2/c1-13-12-16(15-8-5-4-6-9-15)14(2)18(13)17(19)10-7-11-20-3/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t13-,14-,16+/m1/s1
InChIKeyNAZHRUHMNOGQOE-FMKPAKJESA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 71874021
4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021925
N-[2-[(2R,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 124778191
1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 96509134
1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 124743823
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
methyl 5-[(3R,5R)-3-methyl-5-phenylmorpholin-4-yl]-5-oxopentanoate
CID 124890114
(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone
CID 97236274
4-amino-1-(2-methyl-4-phenylpyrrolidin-1-yl)butan-1-one
CID 119327765
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one (CID 124735066) is 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C.
What is the InChIKey of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one?
The InChIKey is NAZHRUHMNOGQOE-FMKPAKJESA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-12-16(15-8-5-4-6-9-15)14(2)18(13)17(19)10-7-11-20-3/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t13-,14-,16+/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one?
1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 124735066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).