1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one

C18H27FN2O2 — CID 72883432

IUPAC1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCCN(C)C[C@@H]1CN(C(=O)CCc2ccccc2F)C[C@@H]1CO
InChIInChI=1S/C18H27FN2O2/c1-3-20(2)10-15-11-21(12-16(15)13-22)18(23)9-8-14-6-4-5-7-17(14)19/h4-7,15-16,22H,3,8-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyAJKNKBCJUKWAPO-HZPDHXFCSA-N
MW322.42 g/mol
LogP1.78
Rot. Bonds7

About 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one

1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 72883432) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID72883432
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCCN(C)C[C@@H]1CN(C(=O)CCc2ccccc2F)C[C@@H]1CO
InChIInChI=1S/C18H27FN2O2/c1-3-20(2)10-15-11-21(12-16(15)13-22)18(23)9-8-14-6-4-5-7-17(14)19/h4-7,15-16,22H,3,8-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyAJKNKBCJUKWAPO-HZPDHXFCSA-N
XLogP1.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70783404
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70713701
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70704457
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 131688423
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70736956

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 72883432) is 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is CCN(C)C[C@@H]1CN(C(=O)CCc2ccccc2F)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is AJKNKBCJUKWAPO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-3-20(2)10-15-11-21(12-16(15)13-22)18(23)9-8-14-6-4-5-7-17(14)19/h4-7,15-16,22H,3,8-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 322.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 72883432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).