tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate

C15H18ClF2NO2 — CID 169498666

IUPACtert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(F)cc2F)C1
InChIInChI=1S/C15H18ClF2NO2/c1-15(2,3)21-14(20)19-5-4-9(8-19)10-6-11(16)13(18)7-12(10)17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyTYAIEPRXQOHWMY-UHFFFAOYSA-N
MW317.76 g/mol
LogP4.34
Rot. Bonds1

About tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 169498666) has the molecular formula C15H18ClF2NO2 and a molecular weight of 317.76 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
PubChem CID169498666
Molecular FormulaC15H18ClF2NO2
Molecular Weight317.76 g/mol
Exact Mass317.10
IUPAC Nametert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(F)cc2F)C1
InChIInChI=1S/C15H18ClF2NO2/c1-15(2,3)21-14(20)19-5-4-9(8-19)10-6-11(16)13(18)7-12(10)17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyTYAIEPRXQOHWMY-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate (CID 169498666) is tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(F)cc2F)C1.
What is the InChIKey of tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is TYAIEPRXQOHWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO2/c1-15(2,3)21-14(20)19-5-4-9(8-19)10-6-11(16)13(18)7-12(10)17/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 317.76 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).