tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C14H22F2N2O3 — CID 57388023

IUPACtert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(F)(F)C2)C1
InChIInChI=1S/C14H22F2N2O3/c1-13(2,3)21-12(20)17-6-4-10(8-17)11(19)18-7-5-14(15,16)9-18/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyGIMGFASKQURJNL-SNVBAGLBSA-N
MW304.34 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 57388023) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID57388023
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nametert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(F)(F)C2)C1
InChIInChI=1S/C14H22F2N2O3/c1-13(2,3)21-12(20)17-6-4-10(8-17)11(19)18-7-5-14(15,16)9-18/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyGIMGFASKQURJNL-SNVBAGLBSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-[(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 60338449
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 97071797
Tert-butyl 3-(dimethylcarbamoyl)-3-fluoropyrrolidine-1-carboxylate
CID 135346447
tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate
CID 163978782
tert-butyl (3R)-3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166507585
tert-butyl 3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166507970
tert-butyl (3R)-3-[(3-fluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 166848154
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
Tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 169231378
Tert-butyl 2-oxo-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 170339755
Tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane
CID 170709292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 57388023) is tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(F)(F)C2)C1.
What is the InChIKey of tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is GIMGFASKQURJNL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-13(2,3)21-12(20)17-6-4-10(8-17)11(19)18-7-5-14(15,16)9-18/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57388023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).