1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid

C17H22N2O5 — CID 178048701

IUPAC1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid
SMILESCNc1ccc(COC(=O)C(C)C)c(C(=O)N2CC(C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O5/c1-10(2)17(23)24-9-11-4-5-13(18-3)6-14(11)15(20)19-7-12(8-19)16(21)22/h4-6,10,12,18H,7-9H2,1-3H3,(H,21,22)
InChIKeyGDOVCSOPEXBIGI-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.58
Rot. Bonds6

About 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid

1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid (PubChem CID 178048701) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid
PubChem CID178048701
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid
SMILESCNc1ccc(COC(=O)C(C)C)c(C(=O)N2CC(C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O5/c1-10(2)17(23)24-9-11-4-5-13(18-3)6-14(11)15(20)19-7-12(8-19)16(21)22/h4-6,10,12,18H,7-9H2,1-3H3,(H,21,22)
InChIKeyGDOVCSOPEXBIGI-UHFFFAOYSA-N
XLogP1.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid
CID 178048716
1-(2-bromofuran-3-carbonyl)azetidine-3-carboxylic acid
CID 106851047
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
1-(2-chlorofuran-3-carbonyl)azetidine-3-carboxylic acid
CID 106683486
1-(5-fluoro-2-hydroxybenzoyl)azetidine-3-carboxylic acid
CID 115298536
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
CID 120746749
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 120746748
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
1-(quinoxaline-5-carbonyl)azetidine-3-carboxylic acid
CID 113433187

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid (CID 178048701) is 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid is CNc1ccc(COC(=O)C(C)C)c(C(=O)N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid?
The InChIKey is GDOVCSOPEXBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)17(23)24-9-11-4-5-13(18-3)6-14(11)15(20)19-7-12(8-19)16(21)22/h4-6,10,12,18H,7-9H2,1-3H3,(H,21,22).
What are the key properties of 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid?
1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 178048701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).