(3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine

C12H16ClN — CID 125453406

IUPAC(3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine
SMILESCC[C@H]1CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN/c1-2-9-7-14-8-12(9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3/t9-,12-/m0/s1
InChIKeyQJTOPRGABLLXPF-CABZTGNLSA-N
MW209.72 g/mol
LogP3.05
Rot. Bonds2

About (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine

(3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine (PubChem CID 125453406) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine
PubChem CID125453406
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine
SMILESCC[C@H]1CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN/c1-2-9-7-14-8-12(9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3/t9-,12-/m0/s1
InChIKeyQJTOPRGABLLXPF-CABZTGNLSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine?
The IUPAC name of (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine (CID 125453406) is (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine is CC[C@H]1CNC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine?
The InChIKey is QJTOPRGABLLXPF-CABZTGNLSA-N. The full InChI is InChI=1S/C12H16ClN/c1-2-9-7-14-8-12(9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3/t9-,12-/m0/s1.
What are the key properties of (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine?
(3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine has a molecular weight of 209.72 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-chlorophenyl)-4-ethylpyrrolidine is sourced from PubChem (CID 125453406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).