tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate

C22H31NO7 — CID 15223712

IUPACtert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
SMILESC[C@@H](CO)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-14(12-24)19-18(20(26)23(19)11-17(25)30-22(3,4)5)15(2)29-21(27)28-13-16-9-7-6-8-10-16/h6-10,14-15,18-19,24H,11-13H2,1-5H3/t14-,15+,18+,19+/m0/s1
InChIKeyVYJWMCJXBQERQL-OSGQAZFXSA-N
MW421.49 g/mol
LogP2.53
Rot. Bonds8

About tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate

tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate (PubChem CID 15223712) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
PubChem CID15223712
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Nametert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
SMILESC[C@@H](CO)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-14(12-24)19-18(20(26)23(19)11-17(25)30-22(3,4)5)15(2)29-21(27)28-13-16-9-7-6-8-10-16/h6-10,14-15,18-19,24H,11-13H2,1-5H3/t14-,15+,18+,19+/m0/s1
InChIKeyVYJWMCJXBQERQL-OSGQAZFXSA-N
XLogP2.53
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate (CID 15223712) is tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate is C[C@@H](CO)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
The InChIKey is VYJWMCJXBQERQL-OSGQAZFXSA-N. The full InChI is InChI=1S/C22H31NO7/c1-14(12-24)19-18(20(26)23(19)11-17(25)30-22(3,4)5)15(2)29-21(27)28-13-16-9-7-6-8-10-16/h6-10,14-15,18-19,24H,11-13H2,1-5H3/t14-,15+,18+,19+/m0/s1.
What are the key properties of tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate has a molecular weight of 421.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate is sourced from PubChem (CID 15223712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).