2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

C17H20BrNO4 — CID 120977419

IUPAC2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C17H20BrNO4/c18-11-2-1-3-13(10-11)23-12-6-8-19(9-7-12)16(20)14-4-5-15(14)17(21)22/h1-3,10,12,14-15H,4-9H2,(H,21,22)
InChIKeyGUBIBPZELVKBNS-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120977419) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120977419
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC(Oc2cccc(Br)c2)CC1
InChIInChI=1S/C17H20BrNO4/c18-11-2-1-3-13(10-11)23-12-6-8-19(9-7-12)16(20)14-4-5-15(14)17(21)22/h1-3,10,12,14-15H,4-9H2,(H,21,22)
InChIKeyGUBIBPZELVKBNS-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
CID 120551559
2-[4-(2,6-dimethoxyphenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975654
1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551558
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568
1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076
trans-(1R,2R)-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125119735
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 99792845
trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91273291
[(1R,2R)-2-phenylcyclopropyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 56643265
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
1-bromo-3-(3-chlorocyclobutyl)oxybenzene
CID 66343584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120977419) is 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCC(Oc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is GUBIBPZELVKBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c18-11-2-1-3-13(10-11)23-12-6-8-19(9-7-12)16(20)14-4-5-15(14)17(21)22/h1-3,10,12,14-15H,4-9H2,(H,21,22).
What are the key properties of 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 382.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).