(4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C19H27FN2O2 — CID 70704866

IUPAC(4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H27FN2O2/c1-14-9-17(20)5-6-18(14)19(24)22-11-15(16(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,15-16,23H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
InChIKeyVZVCGTLHGXAROF-HZPDHXFCSA-N
MW334.44 g/mol
LogP2.30
Rot. Bonds4

About (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70704866) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70704866
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name(4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H27FN2O2/c1-14-9-17(20)5-6-18(14)19(24)22-11-15(16(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,15-16,23H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
InChIKeyVZVCGTLHGXAROF-HZPDHXFCSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70704866) is (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1cc(F)ccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VZVCGTLHGXAROF-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-14-9-17(20)5-6-18(14)19(24)22-11-15(16(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,15-16,23H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 334.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70704866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).