(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C18H25FN2O2 — CID 70724787

IUPAC(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H25FN2O2/c19-17-6-4-5-14(9-17)18(23)21-11-15(16(12-21)13-22)10-20-7-2-1-3-8-20/h4-6,9,15-16,22H,1-3,7-8,10-13H2/t15-,16-/m1/s1
InChIKeyXHCQATFDMRJAIB-HZPDHXFCSA-N
MW320.41 g/mol
LogP1.99
Rot. Bonds4

About (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70724787) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70724787
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H25FN2O2/c19-17-6-4-5-14(9-17)18(23)21-11-15(16(12-21)13-22)10-20-7-2-1-3-8-20/h4-6,9,15-16,22H,1-3,7-8,10-13H2/t15-,16-/m1/s1
InChIKeyXHCQATFDMRJAIB-HZPDHXFCSA-N
XLogP1.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70724787) is (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cccc(F)c1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XHCQATFDMRJAIB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-17-6-4-5-14(9-17)18(23)21-11-15(16(12-21)13-22)10-20-7-2-1-3-8-20/h4-6,9,15-16,22H,1-3,7-8,10-13H2/t15-,16-/m1/s1.
What are the key properties of (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 320.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70724787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).