1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

C17H28BrNO2 — CID 57072688

IUPAC1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCC(Br)CC2)CCC(N2CCCC2)CC1
InChIInChI=1S/C17H28BrNO2/c18-14-5-3-13(4-6-14)17(16(20)21)9-7-15(8-10-17)19-11-1-2-12-19/h13-15H,1-12H2,(H,20,21)
InChIKeyAFORARUUQAWNSH-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.05
Rot. Bonds3

About 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (PubChem CID 57072688) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
PubChem CID57072688
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCC(Br)CC2)CCC(N2CCCC2)CC1
InChIInChI=1S/C17H28BrNO2/c18-14-5-3-13(4-6-14)17(16(20)21)9-7-15(8-10-17)19-11-1-2-12-19/h13-15H,1-12H2,(H,20,21)
InChIKeyAFORARUUQAWNSH-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (CID 57072688) is 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is O=C(O)C1(C2CCC(Br)CC2)CCC(N2CCCC2)CC1.
What is the InChIKey of 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is AFORARUUQAWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c18-14-5-3-13(4-6-14)17(16(20)21)9-7-15(8-10-17)19-11-1-2-12-19/h13-15H,1-12H2,(H,20,21).
What are the key properties of 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57072688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).