tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate

C21H29NO7 — CID 134830504

IUPACtert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC[C@H]1[C@@H](OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-20(2,3)28-18(24)22-15(13-27-19(25)29-21(4,5)6)16(17(22)23)26-12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3/t15-,16+/m0/s1
InChIKeyFYBDMYALRAFBGO-JKSUJKDBSA-N
MW407.46 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate

tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate (PubChem CID 134830504) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
PubChem CID134830504
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Nametert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC[C@H]1[C@@H](OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-20(2,3)28-18(24)22-15(13-27-19(25)29-21(4,5)6)16(17(22)23)26-12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3/t15-,16+/m0/s1
InChIKeyFYBDMYALRAFBGO-JKSUJKDBSA-N
XLogP3.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10315806
tert-butyl (2S)-2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 20648570
1-benzyl 2-tert-butyl (3S)-3-methylazetidine-1,2-dicarboxylate
CID 101791256
[3-(Ethoxymethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-dioxan-4-yl)methanone
CID 121561526
1-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-4-oxo-1,2-azetidinedicarboxylate
CID 11001235
tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 15025573
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 23634960
tert-butyl (2S,3R)-2-methyl-6-oxo-3-phenylmethoxypiperidine-1-carboxylate
CID 24948889
(4S)-3-[(2R)-2-phenylmethoxypent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101069813
(4S)-3-[(2R)-4-methyl-2-phenylmethoxypent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101069817
tert-butyl N-[(2R,3R)-3-(methoxymethoxy)-1-phenylmethoxypent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 101962441
tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134836788

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate (CID 134830504) is tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate is CC(C)(C)OC(=O)OC[C@H]1[C@@H](OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
The InChIKey is FYBDMYALRAFBGO-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2,3)28-18(24)22-15(13-27-19(25)29-21(4,5)6)16(17(22)23)26-12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate is sourced from PubChem (CID 134830504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).