1-benzylazetidine;1-benzylazetidine-3-carboxylic acid

C21H26N2O2 — CID 161198562

IUPAC1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)C1.c1ccc(CN2CCC2)cc1
InChIInChI=1S/C11H13NO2.C10H13N/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9;1-2-5-10(6-3-1)9-11-7-4-8-11/h1-5,10H,6-8H2,(H,13,14);1-3,5-6H,4,7-9H2
InChIKeyUURFTJNKAQSUJY-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.10
Rot. Bonds5

About 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid

1-benzylazetidine;1-benzylazetidine-3-carboxylic acid (PubChem CID 161198562) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
PubChem CID161198562
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)C1.c1ccc(CN2CCC2)cc1
InChIInChI=1S/C11H13NO2.C10H13N/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9;1-2-5-10(6-3-1)9-11-7-4-8-11/h1-5,10H,6-8H2,(H,13,14);1-3,5-6H,4,7-9H2
InChIKeyUURFTJNKAQSUJY-UHFFFAOYSA-N
XLogP3.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
1-benzylazepane
CID 10954328
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
1-benzylpyrrolidine;propane
CID 143692089
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896
methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 159528463

Frequently Asked Questions

What is the IUPAC name of 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid?
The IUPAC name of 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid (CID 161198562) is 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid?
The canonical SMILES for 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)C1.c1ccc(CN2CCC2)cc1.
What is the InChIKey of 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid?
The InChIKey is UURFTJNKAQSUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C10H13N/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9;1-2-5-10(6-3-1)9-11-7-4-8-11/h1-5,10H,6-8H2,(H,13,14);1-3,5-6H,4,7-9H2.
What are the key properties of 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid?
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazetidine;1-benzylazetidine-3-carboxylic acid is sourced from PubChem (CID 161198562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).