tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate

C17H23NO4 — CID 178200106

IUPACtert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(COCc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-10-17(11-18,12-19)13-21-9-14-7-5-4-6-8-14/h4-8,12H,9-11,13H2,1-3H3
InChIKeyLWLFJOMVSMGBHQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate

tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate (PubChem CID 178200106) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate
PubChem CID178200106
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(COCc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-10-17(11-18,12-19)13-21-9-14-7-5-4-6-8-14/h4-8,12H,9-11,13H2,1-3H3
InChIKeyLWLFJOMVSMGBHQ-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate (CID 178200106) is tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C=O)(COCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
The InChIKey is LWLFJOMVSMGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-10-17(11-18,12-19)13-21-9-14-7-5-4-6-8-14/h4-8,12H,9-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-3-(phenylmethoxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 178200106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).