(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate

C14H17Cl2NO2 — CID 167315272

IUPAC(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)C(Cl)CCl
InChIInChI=1S/C14H17Cl2NO2/c15-10-12(16)13(18)19-14(6-8-17-9-7-14)11-4-2-1-3-5-11/h1-5,12,17H,6-10H2
InChIKeySTIRBNUBQAXXBG-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.65
Rot. Bonds4

About (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate

(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate (PubChem CID 167315272) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
PubChem CID167315272
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)C(Cl)CCl
InChIInChI=1S/C14H17Cl2NO2/c15-10-12(16)13(18)19-14(6-8-17-9-7-14)11-4-2-1-3-5-11/h1-5,12,17H,6-10H2
InChIKeySTIRBNUBQAXXBG-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate (CID 167315272) is (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate is O=C(OC1(c2ccccc2)CCNCC1)C(Cl)CCl.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate?
The InChIKey is STIRBNUBQAXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c15-10-12(16)13(18)19-14(6-8-17-9-7-14)11-4-2-1-3-5-11/h1-5,12,17H,6-10H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate?
(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate has a molecular weight of 302.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2,3-dichloropropanoate is sourced from PubChem (CID 167315272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).