ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate

C10H17FN4O3 — CID 169198455

IUPACethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(COCCN=[N+]=[N-])CN1
InChIInChI=1S/C10H17FN4O3/c1-2-18-9(16)8-5-10(11,6-13-8)7-17-4-3-14-15-12/h8,13H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyOGAWTYPUQKYVEX-WCBMZHEXSA-N
MW260.27 g/mol
LogP0.95
Rot. Bonds7

About ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate

ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate (PubChem CID 169198455) has the molecular formula C10H17FN4O3 and a molecular weight of 260.27 g/mol. Its IUPAC name is ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate
PubChem CID169198455
Molecular FormulaC10H17FN4O3
Molecular Weight260.27 g/mol
Exact Mass260.13
IUPAC Nameethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(COCCN=[N+]=[N-])CN1
InChIInChI=1S/C10H17FN4O3/c1-2-18-9(16)8-5-10(11,6-13-8)7-17-4-3-14-15-12/h8,13H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyOGAWTYPUQKYVEX-WCBMZHEXSA-N
XLogP0.95
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl (2S,4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 89590713
methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 118312149
Methyl 4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 123694660
methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 130415000
4-Fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 151557973
(2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 169765111
(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 170164826
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 176760385
4-(2-Azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 170166183
Diethyl Pyrrolidine-2,4-dicarboxylate
CID 4463816
(4-azido-2-methylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate
CID 71295247
methyl (2S,4S)-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 89590703

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate (CID 169198455) is ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@](F)(COCCN=[N+]=[N-])CN1.
What is the InChIKey of ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is OGAWTYPUQKYVEX-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H17FN4O3/c1-2-18-9(16)8-5-10(11,6-13-8)7-17-4-3-14-15-12/h8,13H,2-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate?
ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 260.27 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 169198455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).