(2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine

C20H33NO — CID 176938034

IUPAC(2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine
SMILESCC(C)C[C@H]1CC(Oc2ccc(C(C)C)cc2)CN1C(C)C
InChIInChI=1S/C20H33NO/c1-14(2)11-18-12-20(13-21(18)16(5)6)22-19-9-7-17(8-10-19)15(3)4/h7-10,14-16,18,20H,11-13H2,1-6H3/t18-,20?/m0/s1
InChIKeyXQXIFRINGWDFKX-LROBGIAVSA-N
MW303.49 g/mol
LogP5.09
Rot. Bonds6

About (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine

(2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine (PubChem CID 176938034) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine
PubChem CID176938034
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine
SMILESCC(C)C[C@H]1CC(Oc2ccc(C(C)C)cc2)CN1C(C)C
InChIInChI=1S/C20H33NO/c1-14(2)11-18-12-20(13-21(18)16(5)6)22-19-9-7-17(8-10-19)15(3)4/h7-10,14-16,18,20H,11-13H2,1-6H3/t18-,20?/m0/s1
InChIKeyXQXIFRINGWDFKX-LROBGIAVSA-N
XLogP5.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine?
The IUPAC name of (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine (CID 176938034) is (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine.
What is the SMILES notation for (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine?
The canonical SMILES for (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine is CC(C)C[C@H]1CC(Oc2ccc(C(C)C)cc2)CN1C(C)C.
What is the InChIKey of (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine?
The InChIKey is XQXIFRINGWDFKX-LROBGIAVSA-N. The full InChI is InChI=1S/C20H33NO/c1-14(2)11-18-12-20(13-21(18)16(5)6)22-19-9-7-17(8-10-19)15(3)4/h7-10,14-16,18,20H,11-13H2,1-6H3/t18-,20?/m0/s1.
What are the key properties of (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine?
(2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine has a molecular weight of 303.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropyl)-1-propan-2-yl-4-(4-propan-2-ylphenoxy)pyrrolidine is sourced from PubChem (CID 176938034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).