2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate

C11H19FNO2+ — CID 167316028

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C11H18FNO2/c1-8(12)10(14)15-11(2,3)9-4-6-13-7-5-9/h9,13H,1,4-7H2,2-3H3/p+1
InChIKeyDQFFIOUJTZXJKT-UHFFFAOYSA-O
MW216.28 g/mol
LogP0.76
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate (PubChem CID 167316028) has the molecular formula C11H19FNO2+ and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
PubChem CID167316028
Molecular FormulaC11H19FNO2+
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C11H18FNO2/c1-8(12)10(14)15-11(2,3)9-4-6-13-7-5-9/h9,13H,1,4-7H2,2-3H3/p+1
InChIKeyDQFFIOUJTZXJKT-UHFFFAOYSA-O
XLogP0.76
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Piperidin-4-ylpropan-2-yl 2-fluoroprop-2-enoate
CID 155075678
2-Piperidin-4-ylpropan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 155075682
2-(Piperidin-4-yl)propan-2-yl methacrylate
CID 148265889
2-Piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate
CID 154611951
1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) (Z)-but-2-enedioate
CID 155075321
2-piperidin-4-ylpropan-2-yl (2E,4E)-hexa-2,4-dienoate
CID 155075510
2-Piperidin-4-ylpropan-2-yl prop-2-enoate
CID 155075537
2-Piperidin-4-ylpropan-2-yl 2-chloroprop-2-enoate
CID 155075683
2-piperidin-4-ylpropan-2-yl (E)-but-2-enoate
CID 155075691
2-Piperidin-4-ylpropan-2-yl 2-iodoprop-2-enoate
CID 155075692
2-Piperidin-4-ylpropan-2-yl 3-methylbut-2-enoate
CID 155075946
1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) (Z)-but-2-enedioate
CID 155075948

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate (CID 167316028) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate?
The InChIKey is DQFFIOUJTZXJKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18FNO2/c1-8(12)10(14)15-11(2,3)9-4-6-13-7-5-9/h9,13H,1,4-7H2,2-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate is sourced from PubChem (CID 167316028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).