N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide

C12H14BrNO4 — CID 115185194

IUPACN-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)C1(CO)COC1
InChIInChI=1S/C12H14BrNO4/c1-17-10-3-2-8(13)4-9(10)14-11(16)12(5-15)6-18-7-12/h2-4,15H,5-7H2,1H3,(H,14,16)
InChIKeyBTDSJKBNVXWQKY-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.41
Rot. Bonds4

About N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide

N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide (PubChem CID 115185194) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
PubChem CID115185194
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC NameN-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)C1(CO)COC1
InChIInChI=1S/C12H14BrNO4/c1-17-10-3-2-8(13)4-9(10)14-11(16)12(5-15)6-18-7-12/h2-4,15H,5-7H2,1H3,(H,14,16)
InChIKeyBTDSJKBNVXWQKY-UHFFFAOYSA-N
XLogP1.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185186
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
N-(5-bromo-2-methoxyphenyl)-3-propylpyrrolidine-3-carboxamide
CID 63142369
N-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63142327
N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80588952
N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543
2-hydroxyethyl N-(5-bromo-2-methoxyphenyl)carbamate
CID 79349776
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
3-(aminomethyl)-N-(5-bromo-2-fluorophenyl)oxetane-3-carboxamide
CID 115185546
N-(5-bromo-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 55905124
N-(5-bromo-2-methoxyphenyl)oxolane-3-carboxamide
CID 47494478

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide (CID 115185194) is N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide is COc1ccc(Br)cc1NC(=O)C1(CO)COC1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide?
The InChIKey is BTDSJKBNVXWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-17-10-3-2-8(13)4-9(10)14-11(16)12(5-15)6-18-7-12/h2-4,15H,5-7H2,1H3,(H,14,16).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide?
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide has a molecular weight of 316.15 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide is sourced from PubChem (CID 115185194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).