(4-phenylpiperidin-4-yl) 2-chloroacetate

C13H16ClNO2 — CID 167316132

IUPAC(4-phenylpiperidin-4-yl) 2-chloroacetate
SMILESO=C(CCl)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C13H16ClNO2/c14-10-12(16)17-13(6-8-15-9-7-13)11-4-2-1-3-5-11/h1-5,15H,6-10H2
InChIKeyVVESHWXBECNBIZ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.05
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2-chloroacetate

(4-phenylpiperidin-4-yl) 2-chloroacetate (PubChem CID 167316132) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-chloroacetate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-chloroacetate
PubChem CID167316132
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(4-phenylpiperidin-4-yl) 2-chloroacetate
SMILESO=C(CCl)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C13H16ClNO2/c14-10-12(16)17-13(6-8-15-9-7-13)11-4-2-1-3-5-11/h1-5,15H,6-10H2
InChIKeyVVESHWXBECNBIZ-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperidin-4-yl) 4-bromobutanoate
CID 167315705
(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
CID 167315272
(4-phenylpiperidin-4-yl) 15-hydroxypentadecanoate
CID 167314891
(4-phenylpiperidin-4-yl) 7-bromoheptanoate
CID 167314725
(4-phenylpiperidin-4-yl) 5-phenylpentanoate
CID 167316142
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
(4-phenylpiperidin-4-yl) 2-naphthalen-2-yloxyacetate
CID 167315987
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 167316198
(4-phenylpiperidin-4-yl) 2-(4-methylsulfonylphenyl)acetate
CID 167316272

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-chloroacetate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-chloroacetate (CID 167316132) is (4-phenylpiperidin-4-yl) 2-chloroacetate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-chloroacetate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-chloroacetate is O=C(CCl)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-chloroacetate?
The InChIKey is VVESHWXBECNBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-12(16)17-13(6-8-15-9-7-13)11-4-2-1-3-5-11/h1-5,15H,6-10H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2-chloroacetate?
(4-phenylpiperidin-4-yl) 2-chloroacetate has a molecular weight of 253.73 g/mol, XLogP of 2.05, 3 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-chloroacetate is sourced from PubChem (CID 167316132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).