tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate

C20H27NO5 — CID 70177342

IUPACtert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C20H27NO5/c1-6-24-14(2)25-17-16(13-12-15-10-8-7-9-11-15)21(18(17)22)19(23)26-20(3,4)5/h7-14,16-17H,6H2,1-5H3/b13-12+/t14?,16-,17+/m0/s1
InChIKeyWBVQQBOHJVFBFQ-MZPAUZOBSA-N
MW361.44 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate

tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate (PubChem CID 70177342) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
PubChem CID70177342
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C20H27NO5/c1-6-24-14(2)25-17-16(13-12-15-10-8-7-9-11-15)21(18(17)22)19(23)26-20(3,4)5/h7-14,16-17H,6H2,1-5H3/b13-12+/t14?,16-,17+/m0/s1
InChIKeyWBVQQBOHJVFBFQ-MZPAUZOBSA-N
XLogP3.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
CID 53254258
tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10380999
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10044010
tert-butyl (2R)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyridine-1-carboxylate
CID 146168111
tert-butyl 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
phenyl 3-benzyl-2-oxo-4-(2-phenylethenyl)azetidine-1-carboxylate
CID 54273586
tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 143371339
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
CID 57372199
tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 101025937
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
CID 87487130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate (CID 70177342) is tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate is CCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate?
The InChIKey is WBVQQBOHJVFBFQ-MZPAUZOBSA-N. The full InChI is InChI=1S/C20H27NO5/c1-6-24-14(2)25-17-16(13-12-15-10-8-7-9-11-15)21(18(17)22)19(23)26-20(3,4)5/h7-14,16-17H,6H2,1-5H3/b13-12+/t14?,16-,17+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate?
tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate is sourced from PubChem (CID 70177342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).