5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid

C13H15BrN2O4 — CID 114901123

IUPAC5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NCC1CCC(C(=O)O)O1
InChIInChI=1S/C13H15BrN2O4/c14-7-1-3-9(12(15)17)10(5-7)16-6-8-2-4-11(20-8)13(18)19/h1,3,5,8,11,16H,2,4,6H2,(H2,15,17)(H,18,19)
InChIKeyGZWUEYFIVCZAMC-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.59
Rot. Bonds5

About 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid

5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid (PubChem CID 114901123) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
PubChem CID114901123
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NCC1CCC(C(=O)O)O1
InChIInChI=1S/C13H15BrN2O4/c14-7-1-3-9(12(15)17)10(5-7)16-6-8-2-4-11(20-8)13(18)19/h1,3,5,8,11,16H,2,4,6H2,(H2,15,17)(H,18,19)
InChIKeyGZWUEYFIVCZAMC-UHFFFAOYSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 107285612
5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
CID 114001953
5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115368693
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 103242770
2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 114901058
5-bromo-2-(piperidin-3-ylmethylamino)benzamide
CID 114893913
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 114907271
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 103203816
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 107949352

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid (CID 114901123) is 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid is NC(=O)c1ccc(Br)cc1NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid?
The InChIKey is GZWUEYFIVCZAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-7-1-3-9(12(15)17)10(5-7)16-6-8-2-4-11(20-8)13(18)19/h1,3,5,8,11,16H,2,4,6H2,(H2,15,17)(H,18,19).
What are the key properties of 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid?
5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 114901123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).