3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid

C11H12BrN3O4 — CID 114222535

IUPAC3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cncc(Br)c1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C11H12BrN3O4/c12-7-3-8(5-13-4-7)14-10(18)15-11(9(16)17)1-2-19-6-11/h3-5H,1-2,6H2,(H,16,17)(H2,14,15,18)
InChIKeyRPXZDOVVTIPSKX-UHFFFAOYSA-N
MW330.14 g/mol
LogP1.21
Rot. Bonds3

About 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid

3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 114222535) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID114222535
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cncc(Br)c1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C11H12BrN3O4/c12-7-3-8(5-13-4-7)14-10(18)15-11(9(16)17)1-2-19-6-11/h3-5H,1-2,6H2,(H,16,17)(H2,14,15,18)
InChIKeyRPXZDOVVTIPSKX-UHFFFAOYSA-N
XLogP1.21
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64889078
4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 107576523
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890441
3-[(3-bromopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 120532728
N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide
CID 113339574
4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64888507
5-bromo-N-(3-methyloxolan-3-yl)pyridine-3-carboxamide
CID 115769193
3-(pyridin-3-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890825
4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115293314

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid (CID 114222535) is 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid is O=C(Nc1cncc(Br)c1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is RPXZDOVVTIPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c12-7-3-8(5-13-4-7)14-10(18)15-11(9(16)17)1-2-19-6-11/h3-5H,1-2,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid?
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 330.14 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 114222535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).