(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one

C20H29FN2O2 — CID 97019312

IUPAC(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](CC(=O)N1CC[C@@H](OCCN2CCCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H29FN2O2/c1-16(17-4-6-18(21)7-5-17)14-20(24)23-11-8-19(15-23)25-13-12-22-9-2-3-10-22/h4-7,16,19H,2-3,8-15H2,1H3/t16-,19+/m0/s1
InChIKeyBUPXNQVTAFFUIJ-QFBILLFUSA-N
MW348.46 g/mol
LogP3.03
Rot. Bonds7

About (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one

(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one (PubChem CID 97019312) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one
PubChem CID97019312
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](CC(=O)N1CC[C@@H](OCCN2CCCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H29FN2O2/c1-16(17-4-6-18(21)7-5-17)14-20(24)23-11-8-19(15-23)25-13-12-22-9-2-3-10-22/h4-7,16,19H,2-3,8-15H2,1H3/t16-,19+/m0/s1
InChIKeyBUPXNQVTAFFUIJ-QFBILLFUSA-N
XLogP3.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-fluorophenyl)-1-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one
CID 97019310
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347284
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55919453
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
N-cyclohexyl-4-[3-(4-fluorophenyl)butanoyl]piperazine-1-carboxamide
CID 110352147
tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
CID 52511834
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]-2-oxoacetamide
CID 55923503
benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one (CID 97019312) is (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one is C[C@@H](CC(=O)N1CC[C@@H](OCCN2CCCC2)C1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one?
The InChIKey is BUPXNQVTAFFUIJ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-16(17-4-6-18(21)7-5-17)14-20(24)23-11-8-19(15-23)25-13-12-22-9-2-3-10-22/h4-7,16,19H,2-3,8-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one?
(3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one has a molecular weight of 348.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 97019312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).