(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid

C13H14BrNO5 — CID 69378911

IUPAC(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(Br)c1OC
InChIInChI=1S/C13H14BrNO5/c1-19-10-6-7(5-8(14)11(10)20-2)12(16)15-4-3-9(15)13(17)18/h5-6,9H,3-4H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyLOCZZMOFEUEMPI-SECBINFHSA-N
MW344.16 g/mol
LogP1.77
Rot. Bonds4

About (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid

(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid (PubChem CID 69378911) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
PubChem CID69378911
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(Br)c1OC
InChIInChI=1S/C13H14BrNO5/c1-19-10-6-7(5-8(14)11(10)20-2)12(16)15-4-3-9(15)13(17)18/h5-6,9H,3-4H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyLOCZZMOFEUEMPI-SECBINFHSA-N
XLogP1.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 90823192
(2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylic acid
CID 69352193
(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
CID 90842093
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
(2R)-1-(3,5-dimethoxy-4-methylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10040078
(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate
CID 68685300
(2R)-1-(3-methoxy-5-propylbenzoyl)azetidine-2-carboxylic acid
CID 91068829
methyl (2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylate
CID 68687693

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid (CID 69378911) is (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid is COc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(Br)c1OC.
What is the InChIKey of (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
The InChIKey is LOCZZMOFEUEMPI-SECBINFHSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-19-10-6-7(5-8(14)11(10)20-2)12(16)15-4-3-9(15)13(17)18/h5-6,9H,3-4H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid?
(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 69378911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).