tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate

C16H21FN4O3 — CID 86635158

IUPACtert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@@H]1COc1ccc(F)cc1
InChIInChI=1S/C16H21FN4O3/c1-16(2,3)24-15(22)21-9-12(19-20-18)8-13(21)10-23-14-6-4-11(17)5-7-14/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeySOKWRJNEVQEVTE-CHWSQXEVSA-N
MW336.37 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 86635158) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID86635158
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Nametert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@@H]1COc1ccc(F)cc1
InChIInChI=1S/C16H21FN4O3/c1-16(2,3)24-15(22)21-9-12(19-20-18)8-13(21)10-23-14-6-4-11(17)5-7-14/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeySOKWRJNEVQEVTE-CHWSQXEVSA-N
XLogP3.89
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.89
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'}

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Related Compounds

tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 58303468
tert-butyl 4-azido-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 175594833
tert-butyl (2S,4R)-4-azido-2-methylpyrrolidine-1-carboxylate
CID 59556056
tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 175594735
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate
CID 121372367
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 142325511
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate
CID 170605882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate (CID 86635158) is tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@@H]1COc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SOKWRJNEVQEVTE-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-16(2,3)24-15(22)21-9-12(19-20-18)8-13(21)10-23-14-6-4-11(17)5-7-14/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86635158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).