1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one

C18H28N2O3 — CID 72863375

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESCN(C)C[C@@H]1CN(C(=O)CCCOc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O3/c1-19(2)11-15-12-20(13-16(15)14-21)18(22)9-6-10-23-17-7-4-3-5-8-17/h3-5,7-8,15-16,21H,6,9-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyKGWGJSIYZMEJRF-HZPDHXFCSA-N
MW320.43 g/mol
LogP1.47
Rot. Bonds8

About 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 72863375) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
PubChem CID72863375
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESCN(C)C[C@@H]1CN(C(=O)CCCOc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O3/c1-19(2)11-15-12-20(13-16(15)14-21)18(22)9-6-10-23-17-7-4-3-5-8-17/h3-5,7-8,15-16,21H,6,9-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyKGWGJSIYZMEJRF-HZPDHXFCSA-N
XLogP1.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-amino-3-ethylpiperidin-1-yl)-3-phenoxypropan-1-one
CID 81458301
2-[methyl-[[(2R)-4-(4-phenoxybutanoyl)morpholin-2-yl]methyl]amino]acetic acid
CID 129473594
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70722503
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-quinazolin-4-yloxyethanone
CID 70722433
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
CID 70781209
1-[3-(diethylamino)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110441101
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one (CID 72863375) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one is CN(C)C[C@@H]1CN(C(=O)CCCOc2ccccc2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is KGWGJSIYZMEJRF-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-19(2)11-15-12-20(13-16(15)14-21)18(22)9-6-10-23-17-7-4-3-5-8-17/h3-5,7-8,15-16,21H,6,9-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 320.43 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 72863375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).