(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid

C18H25NO5 — CID 68687074

IUPAC(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid
SMILESCCCc1cc(C(=O)N2C[C@H](CC)[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H25NO5/c1-5-7-12-8-13(9-14(23-3)16(12)24-4)17(20)19-10-11(6-2)15(19)18(21)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,22)/t11-,15-/m0/s1
InChIKeyANRJAYLWXHPQLJ-NHYWBVRUSA-N
MW335.40 g/mol
LogP2.59
Rot. Bonds7

About (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid

(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid (PubChem CID 68687074) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid
PubChem CID68687074
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid
SMILESCCCc1cc(C(=O)N2C[C@H](CC)[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H25NO5/c1-5-7-12-8-13(9-14(23-3)16(12)24-4)17(20)19-10-11(6-2)15(19)18(21)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,22)/t11-,15-/m0/s1
InChIKeyANRJAYLWXHPQLJ-NHYWBVRUSA-N
XLogP2.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
CID 90842093
(2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylic acid
CID 69352193
(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677
(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 69378911
1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85081611
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 120742608
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 142936854
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 90823192
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
CID 3013154
1-[(Z,2E)-2-[2-(3,4-dimethoxy-5-propylphenyl)prop-2-enylidene]hex-3-enyl]piperidine-4-carboxamide;ethane
CID 142905963

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid (CID 68687074) is (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid is CCCc1cc(C(=O)N2C[C@H](CC)[C@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid?
The InChIKey is ANRJAYLWXHPQLJ-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-7-12-8-13(9-14(23-3)16(12)24-4)17(20)19-10-11(6-2)15(19)18(21)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,22)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid?
(2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3,4-dimethoxy-5-propylbenzoyl)-3-ethylazetidine-2-carboxylic acid is sourced from PubChem (CID 68687074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).