5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid

C11H11BrN2O4 — CID 102688823

IUPAC5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2ccncc2Br)O1
InChIInChI=1S/C11H11BrN2O4/c12-6-5-13-4-3-7(6)14-10(15)8-1-2-9(18-8)11(16)17/h3-5,8-9H,1-2H2,(H,16,17)(H,13,14,15)
InChIKeyBMYYEJPWMZTDMQ-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.41
Rot. Bonds3

About 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid

5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688823) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102688823
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2ccncc2Br)O1
InChIInChI=1S/C11H11BrN2O4/c12-6-5-13-4-3-7(6)14-10(15)8-1-2-9(18-8)11(16)17/h3-5,8-9H,1-2H2,(H,16,17)(H,13,14,15)
InChIKeyBMYYEJPWMZTDMQ-UHFFFAOYSA-N
XLogP1.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687619
(2R,5S)-5-(isoquinolin-8-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945466
(2R,5S)-5-(pyridin-4-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102944564
5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102732434
(2R,5S)-5-[(6-bromo-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 114051447
5-[(5-bromo-2-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688642
(2R,5S)-5-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944552
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945483
5-(pyrimidin-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688798
5-[(5-methyl-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 107584585
(2R,5S)-5-[(3-bromo-4-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945371
(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945585

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid (CID 102688823) is 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(C(=O)Nc2ccncc2Br)O1.
What is the InChIKey of 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is BMYYEJPWMZTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-6-5-13-4-3-7(6)14-10(15)8-1-2-9(18-8)11(16)17/h3-5,8-9H,1-2H2,(H,16,17)(H,13,14,15).
What are the key properties of 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 315.12 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).