tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate

C16H29NO5 — CID 10380999

IUPACtert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
SMILESCCCC[C@H]1[C@@H](OC(C)OCC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-7-9-10-12-13(21-11(3)20-8-2)14(18)17(12)15(19)22-16(4,5)6/h11-13H,7-10H2,1-6H3/t11?,12-,13+/m0/s1
InChIKeyNPJWPMRSGXLEQA-LWNNLKQOSA-N
MW315.41 g/mol
LogP3.09
Rot. Bonds7

About tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate

tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate (PubChem CID 10380999) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
PubChem CID10380999
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
SMILESCCCC[C@H]1[C@@H](OC(C)OCC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-7-9-10-12-13(21-11(3)20-8-2)14(18)17(12)15(19)22-16(4,5)6/h11-13H,7-10H2,1-6H3/t11?,12-,13+/m0/s1
InChIKeyNPJWPMRSGXLEQA-LWNNLKQOSA-N
XLogP3.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
CID 70177342
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10044010
tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate
CID 11003071
tert-butyl (2S,5S)-5-[(2S)-butan-2-yl]-3-oxo-2-propan-2-ylmorpholine-4-carboxylate
CID 70269516
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118414755
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 102051304
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
CID 15235156
tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
CID 11140102
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate (CID 10380999) is tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate is CCCC[C@H]1[C@@H](OC(C)OCC)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
The InChIKey is NPJWPMRSGXLEQA-LWNNLKQOSA-N. The full InChI is InChI=1S/C16H29NO5/c1-7-9-10-12-13(21-11(3)20-8-2)14(18)17(12)15(19)22-16(4,5)6/h11-13H,7-10H2,1-6H3/t11?,12-,13+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate?
tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 10380999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).