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

C22H31NO7 — CID 139757968

IUPACtert-butyl 2-[(2S,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-SFUIVIKGSA-N
MW421.49 g/mol
LogP2.53
Rot. Bonds8

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

tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate (PubChem CID 139757968) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
PubChem CID139757968
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Nametert-butyl 2-[(2S,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-SFUIVIKGSA-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

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

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Launch Full Analysis

Related Compounds

benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
CID 70460094
benzyl 1-[2-(1-hydroxy-2-methyl-3-phenylbutan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 74001429
benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 67796524
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 70356313
(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259058
benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 173413439
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 22013809
tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate
CID 88680028
(1S,4R,5R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67770108
tert-butyl 2-[(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-2-oxo-4-[(1S)-3-oxo-1-phenylmethoxyprop-2-enyl]azetidin-1-yl]acetate
CID 173412851
methyl 2,3-dichloro-4-[(2R,3R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]but-2-enoate
CID 57260354
(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate (CID 139757968) is tert-butyl 2-[(2S,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-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,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-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
The InChIKey is VYJWMCJXBQERQL-SFUIVIKGSA-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-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate?
tert-butyl 2-[(2S,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-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate is sourced from PubChem (CID 139757968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).