1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate

C19H23NO6 — CID 67905585

IUPAC1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
SMILESO.O=C(O)C(=O)O.c1ccc(CN2CCC2COc2ccccc2)cc1
InChIInChI=1S/C17H19NO.C2H2O4.H2O/c1-3-7-15(8-4-1)13-18-12-11-16(18)14-19-17-9-5-2-6-10-17;3-1(4)2(5)6;/h1-10,16H,11-14H2;(H,3,4)(H,5,6);1H2
InChIKeyIQODTRMNKRSXKK-UHFFFAOYSA-N
MW361.39 g/mol
LogP1.67
Rot. Bonds5

About 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate

1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate (PubChem CID 67905585) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate.

Molecular Properties

Compound Name1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
PubChem CID67905585
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
SMILESO.O=C(O)C(=O)O.c1ccc(CN2CCC2COc2ccccc2)cc1
InChIInChI=1S/C17H19NO.C2H2O4.H2O/c1-3-7-15(8-4-1)13-18-12-11-16(18)14-19-17-9-5-2-6-10-17;3-1(4)2(5)6;/h1-10,16H,11-14H2;(H,3,4)(H,5,6);1H2
InChIKeyIQODTRMNKRSXKK-UHFFFAOYSA-N
XLogP1.67
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
CID 68998811
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 131726975
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
[(2R)-oxolan-2-yl]-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 96534714
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate?
The IUPAC name of 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate (CID 67905585) is 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate.
What is the SMILES notation for 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate?
The canonical SMILES for 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate is O.O=C(O)C(=O)O.c1ccc(CN2CCC2COc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate?
The InChIKey is IQODTRMNKRSXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.C2H2O4.H2O/c1-3-7-15(8-4-1)13-18-12-11-16(18)14-19-17-9-5-2-6-10-17;3-1(4)2(5)6;/h1-10,16H,11-14H2;(H,3,4)(H,5,6);1H2.
What are the key properties of 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate?
1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate has a molecular weight of 361.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate is sourced from PubChem (CID 67905585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).