[4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate

C22H22BrNO3 — CID 60612547

IUPAC[4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(Br)cc2)cc1)C1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C22H22BrNO3/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)27-22(26)18-2-1-13-24(14-18)21(25)17-3-4-17/h5-12,17-18H,1-4,13-14H2
InChIKeyCWNWHDFRWLAJSW-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.67
Rot. Bonds4

About [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate

[4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate (PubChem CID 60612547) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
PubChem CID60612547
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name[4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(Br)cc2)cc1)C1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C22H22BrNO3/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)27-22(26)18-2-1-13-24(14-18)21(25)17-3-4-17/h5-12,17-18H,1-4,13-14H2
InChIKeyCWNWHDFRWLAJSW-UHFFFAOYSA-N
XLogP4.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.67
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-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
[3-[(4-bromophenoxy)methyl]azetidin-1-yl]-cyclobutylmethanone
CID 146015331
cyclopentyl-[3-(4-methoxybenzoyl)piperidin-1-yl]methanone
CID 110394678
CID 89378295
CID 89378295
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
(2-fluorophenyl)methyl 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
CID 60612350
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate?
The IUPAC name of [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate (CID 60612547) is [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate.
What is the SMILES notation for [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate?
The canonical SMILES for [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate is O=C(Oc1ccc(-c2ccc(Br)cc2)cc1)C1CCCN(C(=O)C2CC2)C1.
What is the InChIKey of [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate?
The InChIKey is CWNWHDFRWLAJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)27-22(26)18-2-1-13-24(14-18)21(25)17-3-4-17/h5-12,17-18H,1-4,13-14H2.
What are the key properties of [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate?
[4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate has a molecular weight of 428.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl] 1-(cyclopropanecarbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 60612547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).