(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid

C15H19ClFNO2 — CID 91221750

IUPAC(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1C[C@H](C(=O)O)[C@@H](c2ccc(Cl)cc2F)C1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyFQVOMJWCIULRDD-NEPJUHHUSA-N
MW299.77 g/mol
LogP3.38
Rot. Bonds2

About (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 91221750) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID91221750
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1C[C@H](C(=O)O)[C@@H](c2ccc(Cl)cc2F)C1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyFQVOMJWCIULRDD-NEPJUHHUSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 91221750) is (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)N1C[C@H](C(=O)O)[C@@H](c2ccc(Cl)cc2F)C1.
What is the InChIKey of (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FQVOMJWCIULRDD-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91221750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).