[1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C17H28Br2N2O2 — CID 166510924

IUPAC[1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(CC2CC(Br)C(Br)CC2O)CC1)N1CCCC1
InChIInChI=1S/C17H28Br2N2O2/c18-14-9-13(16(22)10-15(14)19)11-20-7-3-12(4-8-20)17(23)21-5-1-2-6-21/h12-16,22H,1-11H2
InChIKeyPAPNIARWKBWSMU-UHFFFAOYSA-N
MW452.23 g/mol
LogP2.62
Rot. Bonds3

About [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166510924) has the molecular formula C17H28Br2N2O2 and a molecular weight of 452.23 g/mol. Its IUPAC name is [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID166510924
Molecular FormulaC17H28Br2N2O2
Molecular Weight452.23 g/mol
Exact Mass450.05
IUPAC Name[1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(CC2CC(Br)C(Br)CC2O)CC1)N1CCCC1
InChIInChI=1S/C17H28Br2N2O2/c18-14-9-13(16(22)10-15(14)19)11-20-7-3-12(4-8-20)17(23)21-5-1-2-6-21/h12-16,22H,1-11H2
InChIKeyPAPNIARWKBWSMU-UHFFFAOYSA-N
XLogP2.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 166510924) is [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(CC2CC(Br)C(Br)CC2O)CC1)N1CCCC1.
What is the InChIKey of [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PAPNIARWKBWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Br2N2O2/c18-14-9-13(16(22)10-15(14)19)11-20-7-3-12(4-8-20)17(23)21-5-1-2-6-21/h12-16,22H,1-11H2.
What are the key properties of [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 452.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4,5-dibromo-2-hydroxycyclohexyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166510924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).