tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate

C10H17FN4O2 — CID 58303468

IUPACtert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1CF
InChIInChI=1S/C10H17FN4O2/c1-10(2,3)17-9(16)15-6-7(13-14-12)4-8(15)5-11/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyRBQAIZMMEJXMBI-SFYZADRCSA-N
MW244.27 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 58303468) has the molecular formula C10H17FN4O2 and a molecular weight of 244.27 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID58303468
Molecular FormulaC10H17FN4O2
Molecular Weight244.27 g/mol
Exact Mass244.13
IUPAC Nametert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1CF
InChIInChI=1S/C10H17FN4O2/c1-10(2,3)17-9(16)15-6-7(13-14-12)4-8(15)5-11/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyRBQAIZMMEJXMBI-SFYZADRCSA-N
XLogP2.64
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpyrrolidine-1-carboxylate
CID 59556056
tert-butyl 4-azido-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 175594833
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
(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 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 175594735
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
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 58303468) is tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1CF.
What is the InChIKey of tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is RBQAIZMMEJXMBI-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17FN4O2/c1-10(2,3)17-9(16)15-6-7(13-14-12)4-8(15)5-11/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 244.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).