(2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C18H21FN2O — CID 95587105

IUPAC(2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C18H21FN2O/c1-13(11-14-5-2-6-15(19)12-14)18(22)21-10-4-8-17(21)16-7-3-9-20-16/h2-3,5-7,9,12-13,17,20H,4,8,10-11H2,1H3/t13-,17+/m0/s1
InChIKeyCWACDAOUHIRJHB-SUMWQHHRSA-N
MW300.38 g/mol
LogP3.70
Rot. Bonds4

About (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

(2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95587105) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID95587105
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C18H21FN2O/c1-13(11-14-5-2-6-15(19)12-14)18(22)21-10-4-8-17(21)16-7-3-9-20-16/h2-3,5-7,9,12-13,17,20H,4,8,10-11H2,1H3/t13-,17+/m0/s1
InChIKeyCWACDAOUHIRJHB-SUMWQHHRSA-N
XLogP3.70
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235
(4-fluoro-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 115745671
1-(2,3-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120571034
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120738432
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
(2S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 97213920
3-(3-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 80694740
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 95587105) is (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is C[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@H]1c1ccc[nH]1.
What is the InChIKey of (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CWACDAOUHIRJHB-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H21FN2O/c1-13(11-14-5-2-6-15(19)12-14)18(22)21-10-4-8-17(21)16-7-3-9-20-16/h2-3,5-7,9,12-13,17,20H,4,8,10-11H2,1H3/t13-,17+/m0/s1.
What are the key properties of (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 300.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95587105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).