3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid

C14H17BrN2O4 — CID 66260276

IUPAC3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid
SMILESCCNC1COCC1C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-2-16-12-7-21-6-9(12)13(18)17-11-4-3-8(14(19)20)5-10(11)15/h3-5,9,12,16H,2,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyMOFMPIGHCWCBSM-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.71
Rot. Bonds5

About 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid

3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid (PubChem CID 66260276) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid
PubChem CID66260276
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid
SMILESCCNC1COCC1C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-2-16-12-7-21-6-9(12)13(18)17-11-4-3-8(14(19)20)5-10(11)15/h3-5,9,12,16H,2,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyMOFMPIGHCWCBSM-UHFFFAOYSA-N
XLogP1.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-5-methylphenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 82756801
N-(3-bromo-2-methylphenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 107625139
N-(2-bromo-4-fluorophenyl)-4-(propylamino)oxolane-3-carboxamide
CID 66254786
N-(2,4-difluorophenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 66259805
3-bromo-2-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid
CID 66258145
N-(2,4-dimethoxyphenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 66259800
N-(2-chlorophenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 66259041
N-(4-bromo-3-methoxyphenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 82867796
N-(3-bromo-5-methylphenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 107583569
N-(4-bromo-2-ethylphenyl)-4-(propylamino)oxolane-3-carboxamide
CID 81287725
4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid
CID 104698721
N-(2-bromo-6-chloro-4-fluorophenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 107611920

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid (CID 66260276) is 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid is CCNC1COCC1C(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid?
The InChIKey is MOFMPIGHCWCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-16-12-7-21-6-9(12)13(18)17-11-4-3-8(14(19)20)5-10(11)15/h3-5,9,12,16H,2,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid?
3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 66260276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).