1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine

C20H31NO2 — CID 804531

IUPAC1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
SMILESCC(C)(C)c1ccc(CC[C@@H]2OC[C@@H](CN3CCCC3)O2)cc1
InChIInChI=1S/C20H31NO2/c1-20(2,3)17-9-6-16(7-10-17)8-11-19-22-15-18(23-19)14-21-12-4-5-13-21/h6-7,9-10,18-19H,4-5,8,11-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyCIMCOJULBOGSHT-RTBURBONSA-N
MW317.47 g/mol
LogP3.75
Rot. Bonds5

About 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine

1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine (PubChem CID 804531) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
PubChem CID804531
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
SMILESCC(C)(C)c1ccc(CC[C@@H]2OC[C@@H](CN3CCCC3)O2)cc1
InChIInChI=1S/C20H31NO2/c1-20(2,3)17-9-6-16(7-10-17)8-11-19-22-15-18(23-19)14-21-12-4-5-13-21/h6-7,9-10,18-19H,4-5,8,11-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyCIMCOJULBOGSHT-RTBURBONSA-N
XLogP3.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine (CID 804531) is 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine is CC(C)(C)c1ccc(CC[C@@H]2OC[C@@H](CN3CCCC3)O2)cc1.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
The InChIKey is CIMCOJULBOGSHT-RTBURBONSA-N. The full InChI is InChI=1S/C20H31NO2/c1-20(2,3)17-9-6-16(7-10-17)8-11-19-22-15-18(23-19)14-21-12-4-5-13-21/h6-7,9-10,18-19H,4-5,8,11-15H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine has a molecular weight of 317.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine is sourced from PubChem (CID 804531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).