4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one

C20H29FN2O3 — CID 70709374

IUPAC4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H29FN2O3/c21-19-6-4-16(5-7-19)2-1-3-20(25)23-13-17(18(14-23)15-24)12-22-8-10-26-11-9-22/h4-7,17-18,24H,1-3,8-15H2/t17-,18-/m1/s1
InChIKeyZSUNWAJQOCXWHO-QZTJIDSGSA-N
MW364.46 g/mol
LogP1.55
Rot. Bonds7

About 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one

4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 70709374) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID70709374
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H29FN2O3/c21-19-6-4-16(5-7-19)2-1-3-20(25)23-13-17(18(14-23)15-24)12-22-8-10-26-11-9-22/h4-7,17-18,24H,1-3,8-15H2/t17-,18-/m1/s1
InChIKeyZSUNWAJQOCXWHO-QZTJIDSGSA-N
XLogP1.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 70709374) is 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCc1ccc(F)cc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is ZSUNWAJQOCXWHO-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H29FN2O3/c21-19-6-4-16(5-7-19)2-1-3-20(25)23-13-17(18(14-23)15-24)12-22-8-10-26-11-9-22/h4-7,17-18,24H,1-3,8-15H2/t17-,18-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 364.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 70709374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).