tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate

C22H27NO7 — CID 11546193

IUPACtert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27NO7/c1-6-10-28-21(27)29-13(2)18-16(23-19(18)25)12-17(24)14-8-7-9-15(11-14)20(26)30-22(3,4)5/h6-9,11,13,16,18H,1,10,12H2,2-5H3,(H,23,25)/t13-,16-,18-/m1/s1
InChIKeyYLEMPCRUSBLTTR-MZMPZRCHSA-N
MW417.46 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate

tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate (PubChem CID 11546193) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate
PubChem CID11546193
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Nametert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27NO7/c1-6-10-28-21(27)29-13(2)18-16(23-19(18)25)12-17(24)14-8-7-9-15(11-14)20(26)30-22(3,4)5/h6-9,11,13,16,18H,1,10,12H2,2-5H3,(H,23,25)/t13-,16-,18-/m1/s1
InChIKeyYLEMPCRUSBLTTR-MZMPZRCHSA-N
XLogP3.06
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate?
The IUPAC name of tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate (CID 11546193) is tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate?
The canonical SMILES for tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate?
The InChIKey is YLEMPCRUSBLTTR-MZMPZRCHSA-N. The full InChI is InChI=1S/C22H27NO7/c1-6-10-28-21(27)29-13(2)18-16(23-19(18)25)12-17(24)14-8-7-9-15(11-14)20(26)30-22(3,4)5/h6-9,11,13,16,18H,1,10,12H2,2-5H3,(H,23,25)/t13-,16-,18-/m1/s1.
What are the key properties of tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate?
tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate has a molecular weight of 417.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]acetyl]benzoate is sourced from PubChem (CID 11546193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).