[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone

C20H28FNO3 — CID 97131354

IUPAC[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCC[C@]1(CO)CCCN(C(=O)C2(c3ccccc3F)CC2)C1
InChIInChI=1S/C20H28FNO3/c1-25-13-5-9-19(15-23)8-4-12-22(14-19)18(24)20(10-11-20)16-6-2-3-7-17(16)21/h2-3,6-7,23H,4-5,8-15H2,1H3/t19-/m1/s1
InChIKeyZPCCDHJXDHBIDI-LJQANCHMSA-N
MW349.45 g/mol
LogP2.88
Rot. Bonds7

About [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone

[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 97131354) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID97131354
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCC[C@]1(CO)CCCN(C(=O)C2(c3ccccc3F)CC2)C1
InChIInChI=1S/C20H28FNO3/c1-25-13-5-9-19(15-23)8-4-12-22(14-19)18(24)20(10-11-20)16-6-2-3-7-17(16)21/h2-3,6-7,23H,4-5,8-15H2,1H3/t19-/m1/s1
InChIKeyZPCCDHJXDHBIDI-LJQANCHMSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (CID 97131354) is [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is COCCC[C@]1(CO)CCCN(C(=O)C2(c3ccccc3F)CC2)C1.
What is the InChIKey of [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is ZPCCDHJXDHBIDI-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-25-13-5-9-19(15-23)8-4-12-22(14-19)18(24)20(10-11-20)16-6-2-3-7-17(16)21/h2-3,6-7,23H,4-5,8-15H2,1H3/t19-/m1/s1.
What are the key properties of [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 349.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97131354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).