(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide

C11H12BrNO2 — CID 97247026

IUPAC(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)[C@@H]1CCO1
InChIInChI=1S/C11H12BrNO2/c1-7-6-8(12)2-3-9(7)13-11(14)10-4-5-15-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyDUVSALCVYACDKV-JTQLQIEISA-N
MW270.13 g/mol
LogP2.48
Rot. Bonds2

About (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide

(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide (PubChem CID 97247026) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
PubChem CID97247026
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)[C@@H]1CCO1
InChIInChI=1S/C11H12BrNO2/c1-7-6-8(12)2-3-9(7)13-11(14)10-4-5-15-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyDUVSALCVYACDKV-JTQLQIEISA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(5-bromo-2-methylphenyl)oxolane-2-carboxamide
CID 103849959
N-[4-(4-bromo-2-methylanilino)phenyl]oxolane-2-carboxamide
CID 112989098
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
N-(2-acetyl-4-bromophenyl)oxolane-2-carboxamide
CID 75503576
N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide
CID 42906730
3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
N-[5-bromo-2-(ethylamino)phenyl]oxolane-2-carboxamide
CID 75499394
N-(2-amino-4-bromophenyl)oxane-2-carboxamide
CID 62213310
(1R,2S,3R,4R)-3-[(4-bromo-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604306
(2R,3S)-N-(4-bromo-2-methylphenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918516
N-(5-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 110779487
N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46531936

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide (CID 97247026) is (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide is Cc1cc(Br)ccc1NC(=O)[C@@H]1CCO1.
What is the InChIKey of (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide?
The InChIKey is DUVSALCVYACDKV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-6-8(12)2-3-9(7)13-11(14)10-4-5-15-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide?
(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide has a molecular weight of 270.13 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide is sourced from PubChem (CID 97247026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).