(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine

C37H47N — CID 59628690

IUPAC(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine
SMILESc1cc(C(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)[C@H]2CCCN2)ccc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H47N/c1-2-34(38-11-1)37(28-7-3-26(4-8-28)35-30-14-22-12-23(16-30)17-31(35)15-22)29-9-5-27(6-10-29)36-32-18-24-13-25(20-32)21-33(36)19-24/h3-10,22-25,30-38H,1-2,11-21H2/t22?,23?,24?,25?,30?,31?,32?,33?,34-,35?,36?,37?/m1/s1
InChIKeyHHNVOMJOFQLZOR-ACRSIDTFSA-N
MW505.79 g/mol
LogP8.65
Rot. Bonds5

About (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine

(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine (PubChem CID 59628690) has the molecular formula C37H47N and a molecular weight of 505.79 g/mol. Its IUPAC name is (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine
PubChem CID59628690
Molecular FormulaC37H47N
Molecular Weight505.79 g/mol
Exact Mass505.37
IUPAC Name(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine
SMILESc1cc(C(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)[C@H]2CCCN2)ccc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H47N/c1-2-34(38-11-1)37(28-7-3-26(4-8-28)35-30-14-22-12-23(16-30)17-31(35)15-22)29-9-5-27(6-10-29)36-32-18-24-13-25(20-32)21-33(36)19-24/h3-10,22-25,30-38H,1-2,11-21H2/t22?,23?,24?,25?,30?,31?,32?,33?,34-,35?,36?,37?/m1/s1
InChIKeyHHNVOMJOFQLZOR-ACRSIDTFSA-N
XLogP8.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine?
The IUPAC name of (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine (CID 59628690) is (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine is c1cc(C(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)[C@H]2CCCN2)ccc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine?
The InChIKey is HHNVOMJOFQLZOR-ACRSIDTFSA-N. The full InChI is InChI=1S/C37H47N/c1-2-34(38-11-1)37(28-7-3-26(4-8-28)35-30-14-22-12-23(16-30)17-31(35)15-22)29-9-5-27(6-10-29)36-32-18-24-13-25(20-32)21-33(36)19-24/h3-10,22-25,30-38H,1-2,11-21H2/t22?,23?,24?,25?,30?,31?,32?,33?,34-,35?,36?,37?/m1/s1.
What are the key properties of (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine?
(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine has a molecular weight of 505.79 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 59628690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).