tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C16H19ClF3NO2 — CID 169498216

IUPACtert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H19ClF3NO2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-5-4-11(8-13(12)17)16(18,19)20/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyKIWWCTQZHPKEAR-UHFFFAOYSA-N
MW349.78 g/mol
LogP5.08
Rot. Bonds1

About tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 169498216) has the molecular formula C16H19ClF3NO2 and a molecular weight of 349.78 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID169498216
Molecular FormulaC16H19ClF3NO2
Molecular Weight349.78 g/mol
Exact Mass349.11
IUPAC Nametert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H19ClF3NO2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-5-4-11(8-13(12)17)16(18,19)20/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyKIWWCTQZHPKEAR-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.78
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 169498216) is tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is KIWWCTQZHPKEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-5-4-11(8-13(12)17)16(18,19)20/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 349.78 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).