3-benzoyl-1-benzylazetidine-3-carboxylic acid

C18H17NO3 — CID 150018898

IUPAC3-benzoyl-1-benzylazetidine-3-carboxylic acid
SMILESO=C(O)C1(C(=O)c2ccccc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C18H17NO3/c20-16(15-9-5-2-6-10-15)18(17(21)22)12-19(13-18)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,22)
InChIKeyDEVVWWCDKRNKHV-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.46
Rot. Bonds5

About 3-benzoyl-1-benzylazetidine-3-carboxylic acid

3-benzoyl-1-benzylazetidine-3-carboxylic acid (PubChem CID 150018898) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-benzoyl-1-benzylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-1-benzylazetidine-3-carboxylic acid
PubChem CID150018898
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-benzoyl-1-benzylazetidine-3-carboxylic acid
SMILESO=C(O)C1(C(=O)c2ccccc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C18H17NO3/c20-16(15-9-5-2-6-10-15)18(17(21)22)12-19(13-18)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,22)
InChIKeyDEVVWWCDKRNKHV-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-azanidylethylazanide;1-benzylazetidine-3,3-dicarboxylate;platinum(4+)
CID 42633210
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
CID 56839103
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
[1-benzyl-3-(chloromethyl)azetidin-3-yl]methanol
CID 135038184
4-benzyl-1-methylpiperazine-2,2,6,6-tetrol
CID 129179319
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-benzylazetidine-3-carboxylic acid?
The IUPAC name of 3-benzoyl-1-benzylazetidine-3-carboxylic acid (CID 150018898) is 3-benzoyl-1-benzylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-benzoyl-1-benzylazetidine-3-carboxylic acid?
The canonical SMILES for 3-benzoyl-1-benzylazetidine-3-carboxylic acid is O=C(O)C1(C(=O)c2ccccc2)CN(Cc2ccccc2)C1.
What is the InChIKey of 3-benzoyl-1-benzylazetidine-3-carboxylic acid?
The InChIKey is DEVVWWCDKRNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16(15-9-5-2-6-10-15)18(17(21)22)12-19(13-18)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,22).
What are the key properties of 3-benzoyl-1-benzylazetidine-3-carboxylic acid?
3-benzoyl-1-benzylazetidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-benzylazetidine-3-carboxylic acid is sourced from PubChem (CID 150018898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).