(4-phenylpiperidin-4-yl) 4-bromobutanoate

C15H20BrNO2 — CID 167315705

IUPAC(4-phenylpiperidin-4-yl) 4-bromobutanoate
SMILESO=C(CCCBr)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C15H20BrNO2/c16-10-4-7-14(18)19-15(8-11-17-12-9-15)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2
InChIKeyGYVAJYVTTGDMAA-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.98
Rot. Bonds5

About (4-phenylpiperidin-4-yl) 4-bromobutanoate

(4-phenylpiperidin-4-yl) 4-bromobutanoate (PubChem CID 167315705) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-bromobutanoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-bromobutanoate
PubChem CID167315705
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(4-phenylpiperidin-4-yl) 4-bromobutanoate
SMILESO=C(CCCBr)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C15H20BrNO2/c16-10-4-7-14(18)19-15(8-11-17-12-9-15)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2
InChIKeyGYVAJYVTTGDMAA-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.98
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) 7-bromoheptanoate
CID 167314725
(4-phenylpiperidin-4-yl) 15-hydroxypentadecanoate
CID 167314891
(4-phenylpiperidin-4-yl) 5-phenylpentanoate
CID 167316142
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate
CID 167315657
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate
CID 167314703
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
(4-phenylpiperidin-4-yl) 2-naphthalen-2-yloxyacetate
CID 167315987

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-bromobutanoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-bromobutanoate (CID 167315705) is (4-phenylpiperidin-4-yl) 4-bromobutanoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-bromobutanoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-bromobutanoate is O=C(CCCBr)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-bromobutanoate?
The InChIKey is GYVAJYVTTGDMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-10-4-7-14(18)19-15(8-11-17-12-9-15)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2.
What are the key properties of (4-phenylpiperidin-4-yl) 4-bromobutanoate?
(4-phenylpiperidin-4-yl) 4-bromobutanoate has a molecular weight of 326.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-bromobutanoate is sourced from PubChem (CID 167315705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).