N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide

C14H18BrNO2 — CID 53381425

IUPACN-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO2/c1-10(17)16-14(2)7-8-18-13(9-14)11-3-5-12(15)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,16,17)/t13-,14-/m1/s1
InChIKeyWGCXBWDZDZUSFP-ZIAGYGMSSA-N
MW312.21 g/mol
LogP3.20
Rot. Bonds2

About N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide

N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide (PubChem CID 53381425) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide
PubChem CID53381425
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO2/c1-10(17)16-14(2)7-8-18-13(9-14)11-3-5-12(15)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,16,17)/t13-,14-/m1/s1
InChIKeyWGCXBWDZDZUSFP-ZIAGYGMSSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide (CID 53381425) is N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide is CC(=O)N[C@]1(C)CCO[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide?
The InChIKey is WGCXBWDZDZUSFP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(17)16-14(2)7-8-18-13(9-14)11-3-5-12(15)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,16,17)/t13-,14-/m1/s1.
What are the key properties of N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide?
N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide has a molecular weight of 312.21 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-(4-bromophenyl)-4-methyloxan-4-yl]acetamide is sourced from PubChem (CID 53381425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).