tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate

C15H18F3NO2 — CID 174955976

IUPACtert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2c(F)ccc(F)c2F)C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-6-9(8-19)12-10(16)4-5-11(17)13(12)18/h4-5,9H,6-8H2,1-3H3/t9-/m0/s1
InChIKeySJNSJOJGZJIADN-VIFPVBQESA-N
MW301.31 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 174955976) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID174955976
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2c(F)ccc(F)c2F)C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-6-9(8-19)12-10(16)4-5-11(17)13(12)18/h4-5,9H,6-8H2,1-3H3/t9-/m0/s1
InChIKeySJNSJOJGZJIADN-VIFPVBQESA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate (CID 174955976) is tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2c(F)ccc(F)c2F)C1.
What is the InChIKey of tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is SJNSJOJGZJIADN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-6-9(8-19)12-10(16)4-5-11(17)13(12)18/h4-5,9H,6-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174955976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).