(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine

C28H42N2 — CID 163924303

IUPAC(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine
SMILESCC(C)(C)N1CCC[C@@H]1c1ccccc1.CC(C)(C)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/2C14H21N/c2*1-14(2,3)15-11-7-10-13(15)12-8-5-4-6-9-12/h2*4-6,8-9,13H,7,10-11H2,1-3H3/t2*13-/m10/s1
InChIKeyRDDJQDKFPMGBBW-JACLSRQLSA-N
MW406.66 g/mol
LogP7.24
Rot. Bonds2

About (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine

(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine (PubChem CID 163924303) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine
PubChem CID163924303
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine
SMILESCC(C)(C)N1CCC[C@@H]1c1ccccc1.CC(C)(C)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/2C14H21N/c2*1-14(2,3)15-11-7-10-13(15)12-8-5-4-6-9-12/h2*4-6,8-9,13H,7,10-11H2,1-3H3/t2*13-/m10/s1
InChIKeyRDDJQDKFPMGBBW-JACLSRQLSA-N
XLogP7.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Myristalkonium ion
CID 8756
Benzalkonium
CID 2330
Cetalkonium
CID 31203
Hyamine-2389
CID 156614035
Benzododecinium
CID 8754
Lefetamine
CID 443970

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine?
The IUPAC name of (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine (CID 163924303) is (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine.
What is the SMILES notation for (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine?
The canonical SMILES for (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine is CC(C)(C)N1CCC[C@@H]1c1ccccc1.CC(C)(C)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine?
The InChIKey is RDDJQDKFPMGBBW-JACLSRQLSA-N. The full InChI is InChI=1S/2C14H21N/c2*1-14(2,3)15-11-7-10-13(15)12-8-5-4-6-9-12/h2*4-6,8-9,13H,7,10-11H2,1-3H3/t2*13-/m10/s1.
What are the key properties of (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine?
(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine has a molecular weight of 406.66 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine is sourced from PubChem (CID 163924303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).