(2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine

C14H20ClFN2 — CID 95359041

IUPAC(2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
SMILESCC(C)(C)N1CC[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H20ClFN2/c1-14(2,3)18-7-6-12(17)13(18)9-4-5-10(15)11(16)8-9/h4-5,8,12-13H,6-7,17H2,1-3H3/t12-,13+/m1/s1
InChIKeyOXUQCZJNJPLSAY-OLZOCXBDSA-N
MW270.78 g/mol
LogP3.35
Rot. Bonds1

About (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine

(2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine (PubChem CID 95359041) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
PubChem CID95359041
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name(2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
SMILESCC(C)(C)N1CC[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H20ClFN2/c1-14(2,3)18-7-6-12(17)13(18)9-4-5-10(15)11(16)8-9/h4-5,8,12-13H,6-7,17H2,1-3H3/t12-,13+/m1/s1
InChIKeyOXUQCZJNJPLSAY-OLZOCXBDSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine (CID 95359041) is (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine is CC(C)(C)N1CC[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
The InChIKey is OXUQCZJNJPLSAY-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-14(2,3)18-7-6-12(17)13(18)9-4-5-10(15)11(16)8-9/h4-5,8,12-13H,6-7,17H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
(2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine has a molecular weight of 270.78 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 95359041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).