2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid

C15H19NO3 — CID 166691288

IUPAC2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid
SMILESCC(C)C(C(=O)O)(C(=O)N1CCC1)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(2)15(14(18)19,12-7-4-3-5-8-12)13(17)16-9-6-10-16/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,19)
InChIKeyXAYKYSGANMQVEW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.90
Rot. Bonds4

About 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid

2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid (PubChem CID 166691288) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid
PubChem CID166691288
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid
SMILESCC(C)C(C(=O)O)(C(=O)N1CCC1)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(2)15(14(18)19,12-7-4-3-5-8-12)13(17)16-9-6-10-16/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,19)
InChIKeyXAYKYSGANMQVEW-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2,2-diphenyl-1-pyrrolidin-1-ylethanone
CID 6611667
2-phenylpropan-2-yl azetidine-1-carboxylate
CID 170530047
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589011
4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid
CID 166691272
1-(azocan-1-yl)-2,2-diphenylhexan-1-one
CID 166327388
lithium;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one;fluoride
CID 70103154
N-(1,2-diphenylpropan-2-yl)pyrrolidine-1-carboxamide
CID 67926030
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
N-methyl-N-phenylpiperidine-1-carboxamide
CID 54133936
2-amino-1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080376

Frequently Asked Questions

What is the IUPAC name of 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid?
The IUPAC name of 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid (CID 166691288) is 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid?
The canonical SMILES for 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid is CC(C)C(C(=O)O)(C(=O)N1CCC1)c1ccccc1.
What is the InChIKey of 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid?
The InChIKey is XAYKYSGANMQVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)15(14(18)19,12-7-4-3-5-8-12)13(17)16-9-6-10-16/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid?
2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid is sourced from PubChem (CID 166691288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).