tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate

C15H20ClFN2O2 — CID 66657070

IUPACtert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-6-11(9-19)18-10-4-5-13(17)12(16)8-10/h4-5,8,11,18H,6-7,9H2,1-3H3
InChIKeyIRBDQBSCNSUIPT-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate (PubChem CID 66657070) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
PubChem CID66657070
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Nametert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-6-11(9-19)18-10-4-5-13(17)12(16)8-10/h4-5,8,11,18H,6-7,9H2,1-3H3
InChIKeyIRBDQBSCNSUIPT-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate (CID 66657070) is tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
The InChIKey is IRBDQBSCNSUIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-6-11(9-19)18-10-4-5-13(17)12(16)8-10/h4-5,8,11,18H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66657070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).