(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid

C14H16BrNO4 — CID 102945483

IUPAC(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C14H16BrNO4/c1-2-8-7-9(15)3-4-10(8)16-13(17)11-5-6-12(20-11)14(18)19/h3-4,7,11-12H,2,5-6H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyXLPJOQIYRVWWTC-NWDGAFQWSA-N
MW342.19 g/mol
LogP2.58
Rot. Bonds4

About (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945483) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945483
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C14H16BrNO4/c1-2-8-7-9(15)3-4-10(8)16-13(17)11-5-6-12(20-11)14(18)19/h3-4,7,11-12H,2,5-6H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyXLPJOQIYRVWWTC-NWDGAFQWSA-N
XLogP2.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-ethylphenyl)oxane-4-carboxamide
CID 81003495
3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81288944
N-(4-bromo-2-ethylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 81004246
5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687619
5-[(2-ethoxy-4-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687855
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633
N-(4-bromo-2-ethylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106703922
5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102732434
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
3-[(4-bromo-2-ethylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81289601
5-[(5-bromo-2-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688642

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102945483) is (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid is CCc1cc(Br)ccc1NC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is XLPJOQIYRVWWTC-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-8-7-9(15)3-4-10(8)16-13(17)11-5-6-12(20-11)14(18)19/h3-4,7,11-12H,2,5-6H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).