3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

C18H24FN3O2 — CID 68963946

IUPAC3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1
InChIInChI=1S/C18H24FN3O2/c19-16(18(23)24)10-13-7-8-17(20-11-13)21-14-4-3-9-22(12-14)15-5-1-2-6-15/h7-8,10-11,14-15H,1-6,9,12H2,(H,20,21)(H,23,24)/t14-/m1/s1
InChIKeyBPLYAFKUBBFBBT-CQSZACIVSA-N
MW333.41 g/mol
LogP3.30
Rot. Bonds5

About 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68963946) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68963946
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1
InChIInChI=1S/C18H24FN3O2/c19-16(18(23)24)10-13-7-8-17(20-11-13)21-14-4-3-9-22(12-14)15-5-1-2-6-15/h7-8,10-11,14-15H,1-6,9,12H2,(H,20,21)(H,23,24)/t14-/m1/s1
InChIKeyBPLYAFKUBBFBBT-CQSZACIVSA-N
XLogP3.30
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68963946) is 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1.
What is the InChIKey of 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is BPLYAFKUBBFBBT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24FN3O2/c19-16(18(23)24)10-13-7-8-17(20-11-13)21-14-4-3-9-22(12-14)15-5-1-2-6-15/h7-8,10-11,14-15H,1-6,9,12H2,(H,20,21)(H,23,24)/t14-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68963946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).