cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C14H16BrNO4 — CID 167806687

IUPACcis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCOc1ccc(Br)cc1)[C@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C14H16BrNO4/c15-9-1-3-10(4-2-9)20-8-7-16-13(17)11-5-6-12(11)14(18)19/h1-4,11-12H,5-8H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyBJLIENWKDCEISG-NWDGAFQWSA-N
MW342.19 g/mol
LogP2.05
Rot. Bonds6

About cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid

cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 167806687) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID167806687
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namecis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCOc1ccc(Br)cc1)[C@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C14H16BrNO4/c15-9-1-3-10(4-2-9)20-8-7-16-13(17)11-5-6-12(11)14(18)19/h1-4,11-12H,5-8H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyBJLIENWKDCEISG-NWDGAFQWSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974527
2-[2-(3-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976904
2-methyl-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 78780831
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154161
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
2-(2-methoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974198
N-[2-(4-bromophenoxy)ethyl]-2,2-dimethyl-5-oxooxolane-3-carboxamide
CID 102552786
trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119800
N-[2-(4-bromophenoxy)ethyl]morpholine-2-carboxamide
CID 119757535
2-[3-(2-methoxyethoxy)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974582

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 167806687) is cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(NCCOc1ccc(Br)cc1)[C@H]1CC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BJLIENWKDCEISG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-9-1-3-10(4-2-9)20-8-7-16-13(17)11-5-6-12(11)14(18)19/h1-4,11-12H,5-8H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167806687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).