1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one

C21H24FNO3 — CID 95560254

IUPAC1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cccc(O[C@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H24FNO3/c1-25-18-4-2-5-19(14-18)26-20-11-13-23(15-20)12-3-6-21(24)16-7-9-17(22)10-8-16/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3/t20-/m0/s1
InChIKeyBOYHRGVIIMUTCP-FQEVSTJZSA-N
MW357.43 g/mol
LogP3.95
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one (PubChem CID 95560254) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
PubChem CID95560254
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cccc(O[C@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H24FNO3/c1-25-18-4-2-5-19(14-18)26-20-11-13-23(15-20)12-3-6-21(24)16-7-9-17(22)10-8-16/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3/t20-/m0/s1
InChIKeyBOYHRGVIIMUTCP-FQEVSTJZSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]butan-1-one
CID 10110762
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560244
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560243
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
3-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100748397
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 76581919
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one (CID 95560254) is 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one is COc1cccc(O[C@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one?
The InChIKey is BOYHRGVIIMUTCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-25-18-4-2-5-19(14-18)26-20-11-13-23(15-20)12-3-6-21(24)16-7-9-17(22)10-8-16/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3/t20-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one has a molecular weight of 357.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95560254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).