2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H20BrNO3 — CID 102895503

IUPAC2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c17-12-4-6-13(7-5-12)21-9-8-18-10-11-2-1-3-14(11)15(18)16(19)20/h4-7,11,14-15H,1-3,8-10H2,(H,19,20)
InChIKeyPHXFHLXKGSWNBT-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895503) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895503
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c17-12-4-6-13(7-5-12)21-9-8-18-10-11-2-1-3-14(11)15(18)16(19)20/h4-7,11,14-15H,1-3,8-10H2,(H,19,20)
InChIKeyPHXFHLXKGSWNBT-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[(4-bromo-2-chlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895198
1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82751108
2-[(4-bromo-3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895881
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 107072281
2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895978
1-[2-(4-bromophenoxy)ethyl]piperidin-3-ol
CID 60644915
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
2-[(3-hydroxy-4-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895997
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895321

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895503) is 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is PHXFHLXKGSWNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-12-4-6-13(7-5-12)21-9-8-18-10-11-2-1-3-14(11)15(18)16(19)20/h4-7,11,14-15H,1-3,8-10H2,(H,19,20).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).