tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate

C15H25FN2O4 — CID 90821226

IUPACtert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(C)OC(C#N)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25FN2O4/c1-6-20-10(2)21-13(8-17)12-7-11(16)9-18(12)14(19)22-15(3,4)5/h10-13H,6-7,9H2,1-5H3/t10?,11-,12+,13?/m0/s1
InChIKeyUJHCTYRYCHVJDN-CMOBGSAGSA-N
MW316.37 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 90821226) has the molecular formula C15H25FN2O4 and a molecular weight of 316.37 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID90821226
Molecular FormulaC15H25FN2O4
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Nametert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(C)OC(C#N)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25FN2O4/c1-6-20-10(2)21-13(8-17)12-7-11(16)9-18(12)14(19)22-15(3,4)5/h10-13H,6-7,9H2,1-5H3/t10?,11-,12+,13?/m0/s1
InChIKeyUJHCTYRYCHVJDN-CMOBGSAGSA-N
XLogP2.63
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4S)-2-[(2Z)-2-amino-1-(1-ethoxyethoxy)-2-hydroxyiminoethyl]-4-fluoropyrrolidine-1-carboxylate
CID 142672817
tert-butyl (2S,4S)-4-fluoro-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 129370244
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964
tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 142672800
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate (CID 90821226) is tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate is CCOC(C)OC(C#N)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is UJHCTYRYCHVJDN-CMOBGSAGSA-N. The full InChI is InChI=1S/C15H25FN2O4/c1-6-20-10(2)21-13(8-17)12-7-11(16)9-18(12)14(19)22-15(3,4)5/h10-13H,6-7,9H2,1-5H3/t10?,11-,12+,13?/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 316.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90821226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).