tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate

C19H25NO4 — CID 10471898

IUPACtert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate
SMILESC=CC[C@]1(CC)C(=O)N[C@H]1Oc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-6-12-19(7-2)16(22)20-17(19)23-14-10-8-13(9-11-14)15(21)24-18(3,4)5/h6,8-11,17H,1,7,12H2,2-5H3,(H,20,22)/t17-,19+/m0/s1
InChIKeyFPGKHCQKAMGVIV-PKOBYXMFSA-N
MW331.41 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate

tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate (PubChem CID 10471898) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate
PubChem CID10471898
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate
SMILESC=CC[C@]1(CC)C(=O)N[C@H]1Oc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-6-12-19(7-2)16(22)20-17(19)23-14-10-8-13(9-11-14)15(21)24-18(3,4)5/h6,8-11,17H,1,7,12H2,2-5H3,(H,20,22)/t17-,19+/m0/s1
InChIKeyFPGKHCQKAMGVIV-PKOBYXMFSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S,3R)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10324177
tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10481593
tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate
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tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
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ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(4R)-3,3-diethyl-4-pyridin-3-yloxyazetidin-2-one
CID 129368488
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate
CID 21473836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate (CID 10471898) is tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate is C=CC[C@]1(CC)C(=O)N[C@H]1Oc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate?
The InChIKey is FPGKHCQKAMGVIV-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-12-19(7-2)16(22)20-17(19)23-14-10-8-13(9-11-14)15(21)24-18(3,4)5/h6,8-11,17H,1,7,12H2,2-5H3,(H,20,22)/t17-,19+/m0/s1.
What are the key properties of tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate?
tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate has a molecular weight of 331.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3S)-3-ethyl-4-oxo-3-prop-2-enylazetidin-2-yl]oxybenzoate is sourced from PubChem (CID 10471898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).