tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate

C10H18N4O3 — CID 14117020

IUPACtert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C10H18N4O3/c1-10(2,3)17-9(16)14-6-8(15)4-7(14)5-12-13-11/h7-8,15H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyQWIHXIKBPWFJJM-JGVFFNPUSA-N
MW242.28 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 14117020) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID14117020
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Nametert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C10H18N4O3/c1-10(2,3)17-9(16)14-6-8(15)4-7(14)5-12-13-11/h7-8,15H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyQWIHXIKBPWFJJM-JGVFFNPUSA-N
XLogP1.67
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.67
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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Related Compounds

2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
(2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 89466591
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl (2S,4R)-4-hydroxy-2-(2-oxobut-3-ynyl)pyrrolidine-1-carboxylate
CID 11673273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 14117020) is tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CN=[N+]=[N-].
What is the InChIKey of tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QWIHXIKBPWFJJM-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-10(2,3)17-9(16)14-6-8(15)4-7(14)5-12-13-11/h7-8,15H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 14117020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).