1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one

C20H32N2O2 — CID 72867423

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCCOCc2ccccc2)C[C@H]1N(C)C
InChIInChI=1S/C20H32N2O2/c1-16(2)18-13-22(14-19(18)21(3)4)20(23)11-8-12-24-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,8,11-15H2,1-4H3/t18-,19+/m0/s1
InChIKeyRPJKJDRPCLUGEK-RBUKOAKNSA-N
MW332.49 g/mol
LogP3.03
Rot. Bonds8

About 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one (PubChem CID 72867423) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one
PubChem CID72867423
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCCOCc2ccccc2)C[C@H]1N(C)C
InChIInChI=1S/C20H32N2O2/c1-16(2)18-13-22(14-19(18)21(3)4)20(23)11-8-12-24-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,8,11-15H2,1-4H3/t18-,19+/m0/s1
InChIKeyRPJKJDRPCLUGEK-RBUKOAKNSA-N
XLogP3.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-(dimethylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 72857475
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 56909574
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
N-[3-[3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 156603950
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288
2-[methyl(2-phenylmethoxyethyl)amino]propanamide
CID 130767373
N-methyl-4-phenylmethoxy-N-[(1S)-1-pyridin-4-ylethyl]butanamide
CID 94347343
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one (CID 72867423) is 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one is CC(C)[C@@H]1CN(C(=O)CCCOCc2ccccc2)C[C@H]1N(C)C.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one?
The InChIKey is RPJKJDRPCLUGEK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-16(2)18-13-22(14-19(18)21(3)4)20(23)11-8-12-24-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,8,11-15H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 72867423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).