tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate

C20H25N2O2+ — CID 67517849

IUPACtert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc[n+](Cc3ccccc3)cc2)C1
InChIInChI=1S/C20H25N2O2/c1-20(2,3)24-19(23)22-14-18(15-22)17-9-11-21(12-10-17)13-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3/q+1
InChIKeyXKXJQEWXIZDKDK-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate

tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate (PubChem CID 67517849) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
PubChem CID67517849
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc[n+](Cc3ccccc3)cc2)C1
InChIInChI=1S/C20H25N2O2/c1-20(2,3)24-19(23)22-14-18(15-22)17-9-11-21(12-10-17)13-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3/q+1
InChIKeyXKXJQEWXIZDKDK-UHFFFAOYSA-N
XLogP3.36
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
CID 178161354
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate (CID 67517849) is tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc[n+](Cc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate?
The InChIKey is XKXJQEWXIZDKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2/c1-20(2,3)24-19(23)22-14-18(15-22)17-9-11-21(12-10-17)13-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3/q+1.
What are the key properties of tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 67517849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).