[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone

C20H20FNO3 — CID 57453518

IUPAC[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
SMILESCCOc1ccc(C(=O)N2CC[C@H](C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H20FNO3/c1-2-25-18-9-5-15(6-10-18)20(24)22-12-11-16(13-22)19(23)14-3-7-17(21)8-4-14/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyQAKXCWPAWOGZBC-INIZCTEOSA-N
MW341.38 g/mol
LogP3.57
Rot. Bonds5

About [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone

[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone (PubChem CID 57453518) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
PubChem CID57453518
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
SMILESCCOc1ccc(C(=O)N2CC[C@H](C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H20FNO3/c1-2-25-18-9-5-15(6-10-18)20(24)22-12-11-16(13-22)19(23)14-3-7-17(21)8-4-14/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyQAKXCWPAWOGZBC-INIZCTEOSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-ethoxyphenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069342
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 55888074
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
[1-(2-chlorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11174940
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 114960591
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone (CID 57453518) is [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone is CCOc1ccc(C(=O)N2CC[C@H](C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is QAKXCWPAWOGZBC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-2-25-18-9-5-15(6-10-18)20(24)22-12-11-16(13-22)19(23)14-3-7-17(21)8-4-14/h3-10,16H,2,11-13H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone?
[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 341.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 57453518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).