tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate

C9H16N4O3 — CID 11128048

IUPACtert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](O)C1
InChIInChI=1S/C9H16N4O3/c1-9(2,3)16-8(15)13-4-6(11-12-10)7(14)5-13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyCSWBTQKOSPXYIE-BQBZGAKWSA-N
MW228.25 g/mol
LogP1.28
Rot. Bonds1

About tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 11128048) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
PubChem CID11128048
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Nametert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](O)C1
InChIInChI=1S/C9H16N4O3/c1-9(2,3)16-8(15)13-4-6(11-12-10)7(14)5-13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyCSWBTQKOSPXYIE-BQBZGAKWSA-N
XLogP1.28
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate (CID 11128048) is tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is CSWBTQKOSPXYIE-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-9(2,3)16-8(15)13-4-6(11-12-10)7(14)5-13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11128048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).