tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C20H32N4O3 — CID 167059185

IUPACtert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=C/C(=C\C=C(/C)OC[C@H]1C(N=[N+]=[N-])CCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H32N4O3/c1-8-16(14(2)3)10-9-15(4)26-13-18-17(22-23-21)11-12-24(18)19(25)27-20(5,6)7/h8-10,14,17-18H,1,11-13H2,2-7H3/b15-9+,16-10+/t17?,18-/m0/s1
InChIKeyRPFMKQZSPBGYII-MVRPSMRRSA-N
MW376.50 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 167059185) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID167059185
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nametert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=C/C(=C\C=C(/C)OC[C@H]1C(N=[N+]=[N-])CCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H32N4O3/c1-8-16(14(2)3)10-9-15(4)26-13-18-17(22-23-21)11-12-24(18)19(25)27-20(5,6)7/h8-10,14,17-18H,1,11-13H2,2-7H3/b15-9+,16-10+/t17?,18-/m0/s1
InChIKeyRPFMKQZSPBGYII-MVRPSMRRSA-N
XLogP5.36
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
CID 140503452
ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 90135647
tert-butyl (2R)-2-azidoazetidine-1-carboxylate
CID 154710183
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl 2-(2-azido-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537767
tert-butyl 2-(2-azido-1-hydroxyethyl)piperidine-1-carboxylate
CID 102537768
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 167059185) is tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate is C=C/C(=C\C=C(/C)OC[C@H]1C(N=[N+]=[N-])CCN1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is RPFMKQZSPBGYII-MVRPSMRRSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-8-16(14(2)3)10-9-15(4)26-13-18-17(22-23-21)11-12-24(18)19(25)27-20(5,6)7/h8-10,14,17-18H,1,11-13H2,2-7H3/b15-9+,16-10+/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167059185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).