(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid

C19H25NO6 — CID 90842093

IUPAC(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
SMILESC=CCOCCCc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-4-9-26-10-5-6-13-11-14(12-16(24-2)17(13)25-3)18(21)20-8-7-15(20)19(22)23/h4,11-12,15H,1,5-10H2,2-3H3,(H,22,23)/t15-/m1/s1
InChIKeyCJJBBMCIOYFZKN-OAHLLOKOSA-N
MW363.41 g/mol
LogP2.14
Rot. Bonds10

About (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid

(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid (PubChem CID 90842093) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
PubChem CID90842093
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
SMILESC=CCOCCCc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-4-9-26-10-5-6-13-11-14(12-16(24-2)17(13)25-3)18(21)20-8-7-15(20)19(22)23/h4,11-12,15H,1,5-10H2,2-3H3,(H,22,23)/t15-/m1/s1
InChIKeyCJJBBMCIOYFZKN-OAHLLOKOSA-N
XLogP2.14
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylic acid
CID 69352193
1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85081611
(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 90823192
(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 69378911
methyl (2R)-1-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoyl)azetidine-2-carboxylate
CID 68684071
(2R)-1-(4-ethenoxy-3-methoxy-5-prop-2-enylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10471941
methyl (2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylate
CID 68687693
(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 163204279
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid
CID 68687074
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid (CID 90842093) is (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid is C=CCOCCCc1cc(C(=O)N2CC[C@@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid?
The InChIKey is CJJBBMCIOYFZKN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-9-26-10-5-6-13-11-14(12-16(24-2)17(13)25-3)18(21)20-8-7-15(20)19(22)23/h4,11-12,15H,1,5-10H2,2-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid?
(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 90842093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).