tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate

C15H19F2NO2 — CID 87111482

IUPACtert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILES[2H]C1(F)C[C@H](c2cccc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)18-9-12(17)8-13(18)10-5-4-6-11(16)7-10/h4-7,12-13H,8-9H2,1-3H3/t12?,13-/m1/s1/i12D
InChIKeyCOTDZQGAESXLHT-ZZVYIRPRSA-N
MW284.32 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 87111482) has the molecular formula C15H19F2NO2 and a molecular weight of 284.32 g/mol. Its IUPAC name is tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID87111482
Molecular FormulaC15H19F2NO2
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Nametert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILES[2H]C1(F)C[C@H](c2cccc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)18-9-12(17)8-13(18)10-5-4-6-11(16)7-10/h4-7,12-13H,8-9H2,1-3H3/t12?,13-/m1/s1/i12D
InChIKeyCOTDZQGAESXLHT-ZZVYIRPRSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
CID 174202833
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70641793
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate (CID 87111482) is tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate is [2H]C1(F)C[C@H](c2cccc(F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is COTDZQGAESXLHT-ZZVYIRPRSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)18-9-12(17)8-13(18)10-5-4-6-11(16)7-10/h4-7,12-13H,8-9H2,1-3H3/t12?,13-/m1/s1/i12D.
What are the key properties of tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87111482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).