(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate

C21H21BrClNO3 — CID 55631445

IUPAC(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H21BrClNO3/c22-17-7-8-19(18(23)14-17)27-21(26)16-10-12-24(13-11-16)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,14,16H,6,9-13H2
InChIKeyKOLFBCPYEMXLNT-UHFFFAOYSA-N
MW450.76 g/mol
LogP4.88
Rot. Bonds5

About (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate

(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate (PubChem CID 55631445) has the molecular formula C21H21BrClNO3 and a molecular weight of 450.76 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate
PubChem CID55631445
Molecular FormulaC21H21BrClNO3
Molecular Weight450.76 g/mol
Exact Mass449.04
IUPAC Name(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H21BrClNO3/c22-17-7-8-19(18(23)14-17)27-21(26)16-10-12-24(13-11-16)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,14,16H,6,9-13H2
InChIKeyKOLFBCPYEMXLNT-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 16564103
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30432865
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
2-methylpropyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 91728658
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
1,2-diphenylethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 47078732
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
N-(2-benzylpyrazol-3-yl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55631067
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate (CID 55631445) is (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate is O=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
The InChIKey is KOLFBCPYEMXLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO3/c22-17-7-8-19(18(23)14-17)27-21(26)16-10-12-24(13-11-16)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,14,16H,6,9-13H2.
What are the key properties of (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate has a molecular weight of 450.76 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 55631445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).