tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate

C13H20N4O3 — CID 59587918

IUPACtert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
SMILESCC#CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C13H20N4O3/c1-5-6-7-19-11-9-17(8-10(11)15-16-14)12(18)20-13(2,3)4/h10-11H,7-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyJUDUCBZYYVFILS-QWRGUYRKSA-N
MW280.33 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate (PubChem CID 59587918) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
PubChem CID59587918
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
SMILESCC#CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C13H20N4O3/c1-5-6-7-19-11-9-17(8-10(11)15-16-14)12(18)20-13(2,3)4/h10-11H,7-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyJUDUCBZYYVFILS-QWRGUYRKSA-N
XLogP2.32
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 73081086
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid
CID 91013284
tert-butyl 3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 122590806
tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 134363687
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 155797753
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate (CID 59587918) is tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate is CC#CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate?
The InChIKey is JUDUCBZYYVFILS-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-6-7-19-11-9-17(8-10(11)15-16-14)12(18)20-13(2,3)4/h10-11H,7-9H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59587918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).