tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate

C19H27NO3 — CID 175468053

IUPACtert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=CCCOCc2ccccc2)C1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-13-17(14-20)11-7-8-12-22-15-16-9-5-4-6-10-16/h4-7,9-11,17H,8,12-15H2,1-3H3
InChIKeyPPMWATNOXDPCHS-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate

tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate (PubChem CID 175468053) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate
PubChem CID175468053
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=CCCOCc2ccccc2)C1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-13-17(14-20)11-7-8-12-22-15-16-9-5-4-6-10-16/h4-7,9-11,17H,8,12-15H2,1-3H3
InChIKeyPPMWATNOXDPCHS-UHFFFAOYSA-N
XLogP4.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
CID 123743477
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
CID 170529694
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate (CID 175468053) is tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C=CCCOCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate?
The InChIKey is PPMWATNOXDPCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-13-17(14-20)11-7-8-12-22-15-16-9-5-4-6-10-16/h4-7,9-11,17H,8,12-15H2,1-3H3.
What are the key properties of tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate?
tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate is sourced from PubChem (CID 175468053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).