(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate

C17H15BrClNO4 — CID 16564103

IUPAC(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H15BrClNO4/c18-12-3-4-14(13(19)10-12)24-17(22)11-5-7-20(8-6-11)16(21)15-2-1-9-23-15/h1-4,9-11H,5-8H2
InChIKeyBPGJVCZRHWIQPB-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.15
Rot. Bonds3

About (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate

(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate (PubChem CID 16564103) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
PubChem CID16564103
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Name(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H15BrClNO4/c18-12-3-4-14(13(19)10-12)24-17(22)11-5-7-20(8-6-11)16(21)15-2-1-9-23-15/h1-4,9-11H,5-8H2
InChIKeyBPGJVCZRHWIQPB-UHFFFAOYSA-N
XLogP4.15
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 55631445
(3,4-dichlorophenyl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609681
(4-cyano-2-methoxyphenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 43032473
2-(2,6-dichlorophenoxy)ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609958
(4-bromo-2-chlorophenyl) 1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 43054836
1-(furan-2-carbonyl)-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 17081680
N-[(5-bromo-2-fluorophenyl)methyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 55593776
(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55558967
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085
1-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 45341263
cyclobutyl-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 113005207
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate (CID 16564103) is (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate is O=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is BPGJVCZRHWIQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4/c18-12-3-4-14(13(19)10-12)24-17(22)11-5-7-20(8-6-11)16(21)15-2-1-9-23-15/h1-4,9-11H,5-8H2.
What are the key properties of (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate?
(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 412.67 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 16564103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).