2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid

C14H17NO5 — CID 64604545

IUPAC2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1OC
InChIInChI=1S/C14H17NO5/c1-19-11-4-3-10(6-12(11)20-2)14(18)15-7-9(8-15)5-13(16)17/h3-4,6,9H,5,7-8H2,1-2H3,(H,16,17)
InChIKeyGSMODPYVMPTTJG-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.25
Rot. Bonds5

About 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid

2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid (PubChem CID 64604545) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
PubChem CID64604545
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1OC
InChIInChI=1S/C14H17NO5/c1-19-11-4-3-10(6-12(11)20-2)14(18)15-7-9(8-15)5-13(16)17/h3-4,6,9H,5,7-8H2,1-2H3,(H,16,17)
InChIKeyGSMODPYVMPTTJG-UHFFFAOYSA-N
XLogP1.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
2-[1-(1-methyl-2-oxopyridine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64605969
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid (CID 64604545) is 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid is COc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is GSMODPYVMPTTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-11-4-3-10(6-12(11)20-2)14(18)15-7-9(8-15)5-13(16)17/h3-4,6,9H,5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid?
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).