2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid

C17H23NO3 — CID 116681152

IUPAC2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid
SMILESCCCCc1ccc(C(=O)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-3-4-5-13-6-8-14(9-7-13)16(19)18-10-15(11-18)12(2)17(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyXQOZKIWXDUNJTO-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds6

About 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid

2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 116681152) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid
PubChem CID116681152
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid
SMILESCCCCc1ccc(C(=O)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3/c1-3-4-5-13-6-8-14(9-7-13)16(19)18-10-15(11-18)12(2)17(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyXQOZKIWXDUNJTO-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825
2-[1-(4-acetamidobenzoyl)azetidin-3-yl]propanoic acid
CID 116680919
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
2-(4-butylphenyl)-2-cyclopropylacetic acid
CID 112508140
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
2-[1-(6-oxo-1H-pyridine-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681235
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid (CID 116681152) is 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid is CCCCc1ccc(C(=O)N2CC(C(C)C(=O)O)C2)cc1.
What is the InChIKey of 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is XQOZKIWXDUNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-5-13-6-8-14(9-7-13)16(19)18-10-15(11-18)12(2)17(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).