tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate

C18H23NO4S — CID 143957858

IUPACtert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C[C@H]1CCC(=O)Sc1ccccc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)23-16(21)12-19-13(11-15(19)20)9-10-17(22)24-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1
InChIKeyMYEIVMXVCUYYPR-CYBMUJFWSA-N
MW349.45 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate

tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate (PubChem CID 143957858) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
PubChem CID143957858
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nametert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C[C@H]1CCC(=O)Sc1ccccc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)23-16(21)12-19-13(11-15(19)20)9-10-17(22)24-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1
InChIKeyMYEIVMXVCUYYPR-CYBMUJFWSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate
CID 121223083
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid
CID 87389879
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
tert-butyl 2-(5-oxo-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)acetate
CID 69313844
tert-butyl 2-[1-[2-(methylamino)-2-oxoethyl]-4-oxoazetidin-2-yl]acetate
CID 13228405
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate (CID 143957858) is tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C[C@H]1CCC(=O)Sc1ccccc1.
What is the InChIKey of tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate?
The InChIKey is MYEIVMXVCUYYPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-18(2,3)23-16(21)12-19-13(11-15(19)20)9-10-17(22)24-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate?
tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate has a molecular weight of 349.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate is sourced from PubChem (CID 143957858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).