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

C20H27NO6 — CID 11025236

IUPACtert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(23)21-15(14-12-25-20(4,5)26-14)16(17(21)22)24-11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3/t14-,15+,16-/m1/s1
InChIKeyDVQWCKITJJYVKI-OWCLPIDISA-N
MW377.44 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate (PubChem CID 11025236) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
PubChem CID11025236
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nametert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(23)21-15(14-12-25-20(4,5)26-14)16(17(21)22)24-11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3/t14-,15+,16-/m1/s1
InChIKeyDVQWCKITJJYVKI-OWCLPIDISA-N
XLogP2.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10044010
5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 11259712
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 102240736
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate (CID 11025236) is tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
The InChIKey is DVQWCKITJJYVKI-OWCLPIDISA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)27-18(23)21-15(14-12-25-20(4,5)26-14)16(17(21)22)24-11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3/t14-,15+,16-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate?
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate is sourced from PubChem (CID 11025236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).