1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one

C16H23FN2O2 — CID 124968832

IUPAC1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCc2ccccc2F)C1
InChIInChI=1S/C16H23FN2O2/c1-18(2)11-16(21)9-10-19(12-16)15(20)8-7-13-5-3-4-6-14(13)17/h3-6,21H,7-12H2,1-2H3/t16-/m0/s1
InChIKeyJEAJLCCBLPZDEH-INIZCTEOSA-N
MW294.37 g/mol
LogP1.28
Rot. Bonds5

About 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one

1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 124968832) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID124968832
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCc2ccccc2F)C1
InChIInChI=1S/C16H23FN2O2/c1-18(2)11-16(21)9-10-19(12-16)15(20)8-7-13-5-3-4-6-14(13)17/h3-6,21H,7-12H2,1-2H3/t16-/m0/s1
InChIKeyJEAJLCCBLPZDEH-INIZCTEOSA-N
XLogP1.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56896304
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
CID 95720649
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 56910649
1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 112534879
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
CID 110108763
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 124983809
3-(2-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methylpropanamide
CID 124961173
2-[2-(dimethylamino)ethyl]-8-[3-(2-fluorophenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70724925
3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 95726071
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 110611599

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 124968832) is 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is CN(C)C[C@@]1(O)CCN(C(=O)CCc2ccccc2F)C1.
What is the InChIKey of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is JEAJLCCBLPZDEH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-18(2)11-16(21)9-10-19(12-16)15(20)8-7-13-5-3-4-6-14(13)17/h3-6,21H,7-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 294.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 124968832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).