N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C13H22BrNO3 — CID 25019474

IUPACN-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(Br)C[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H22BrNO3/c1-4-10(5-2)18-12-7-9(14)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)/t11-,12-,13-/m1/s1
InChIKeyHHSFFVVWQODKOC-JHJVBQTASA-N
MW320.23 g/mol
LogP2.11
Rot. Bonds5

About N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 25019474) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID25019474
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC NameN-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(Br)C[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H22BrNO3/c1-4-10(5-2)18-12-7-9(14)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)/t11-,12-,13-/m1/s1
InChIKeyHHSFFVVWQODKOC-JHJVBQTASA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 25019474) is N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(Br)C[C@@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is HHSFFVVWQODKOC-JHJVBQTASA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-4-10(5-2)18-12-7-9(14)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)/t11-,12-,13-/m1/s1.
What are the key properties of N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 320.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6R)-4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 25019474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).