tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate

C19H34N4O3 — CID 11003071

IUPACtert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate
SMILESCCCCCCCCCCC[C@@H]1[C@@H](N=[N+]=[N-])C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-16(21-22-20)17(24)23(15)18(25)26-19(2,3)4/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyAVAWFHRULMBKCG-HZPDHXFCSA-N
MW366.51 g/mol
LogP5.73
Rot. Bonds11

About tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate

tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate (PubChem CID 11003071) has the molecular formula C19H34N4O3 and a molecular weight of 366.51 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate
PubChem CID11003071
Molecular FormulaC19H34N4O3
Molecular Weight366.51 g/mol
Exact Mass366.26
IUPAC Nametert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate
SMILESCCCCCCCCCCC[C@@H]1[C@@H](N=[N+]=[N-])C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-16(21-22-20)17(24)23(15)18(25)26-19(2,3)4/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyAVAWFHRULMBKCG-HZPDHXFCSA-N
XLogP5.73
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3R)-2-butyl-3-(1-ethoxyethoxy)-4-oxoazetidine-1-carboxylate
CID 10380999
tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
CID 11140102
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 46201182
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate
CID 86735451
tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118414755
tert-butyl (2R,3R)-2-methyl-4-oxo-3-(trideuteriomethyl)azetidine-1-carboxylate
CID 58618366
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate (CID 11003071) is tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate is CCCCCCCCCCC[C@@H]1[C@@H](N=[N+]=[N-])C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate?
The InChIKey is AVAWFHRULMBKCG-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H34N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-16(21-22-20)17(24)23(15)18(25)26-19(2,3)4/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate?
tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-azido-2-oxo-4-undecylazetidine-1-carboxylate is sourced from PubChem (CID 11003071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).