tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate

C16H21NO4 — CID 115052850

IUPACtert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-10-16(11-17,12-18)20-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyCKONGPCEILCUGF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate

tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate (PubChem CID 115052850) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
PubChem CID115052850
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-10-16(11-17,12-18)20-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyCKONGPCEILCUGF-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate (CID 115052850) is tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C=O)(OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate?
The InChIKey is CKONGPCEILCUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-10-16(11-17,12-18)20-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate?
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.39, 4 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-phenylmethoxyazetidine-1-carboxylate is sourced from PubChem (CID 115052850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).