(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine

C33H51N — CID 59628646

IUPAC(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine
SMILESCC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2CCCN2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H51N/c1-30(2,3)24-16-22(17-25(20-24)31(4,5)6)29(28-14-13-15-34-28)23-18-26(32(7,8)9)21-27(19-23)33(10,11)12/h16-21,28-29,34H,13-15H2,1-12H3/t28-/m1/s1
InChIKeyMUZCBXDLHQDONA-MUUNZHRXSA-N
MW461.78 g/mol
LogP8.76
Rot. Bonds3

About (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine

(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine (PubChem CID 59628646) has the molecular formula C33H51N and a molecular weight of 461.78 g/mol. Its IUPAC name is (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine
PubChem CID59628646
Molecular FormulaC33H51N
Molecular Weight461.78 g/mol
Exact Mass461.40
IUPAC Name(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine
SMILESCC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2CCCN2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H51N/c1-30(2,3)24-16-22(17-25(20-24)31(4,5)6)29(28-14-13-15-34-28)23-18-26(32(7,8)9)21-27(19-23)33(10,11)12/h16-21,28-29,34H,13-15H2,1-12H3/t28-/m1/s1
InChIKeyMUZCBXDLHQDONA-MUUNZHRXSA-N
XLogP8.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine?
The IUPAC name of (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine (CID 59628646) is (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine?
The canonical SMILES for (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine is CC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2CCCN2)cc(C(C)(C)C)c1.
What is the InChIKey of (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine?
The InChIKey is MUZCBXDLHQDONA-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H51N/c1-30(2,3)24-16-22(17-25(20-24)31(4,5)6)29(28-14-13-15-34-28)23-18-26(32(7,8)9)21-27(19-23)33(10,11)12/h16-21,28-29,34H,13-15H2,1-12H3/t28-/m1/s1.
What are the key properties of (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine?
(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine has a molecular weight of 461.78 g/mol, XLogP of 8.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 59628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).