(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane

C21H24 — CID 101446934

IUPAC(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
SMILESc1ccc(CC2C[C@@H]3C[C@H]2CC3Cc2ccccc2)cc1
InChIInChI=1S/C21H24/c1-3-7-16(8-4-1)11-18-13-21-15-20(18)14-19(21)12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18?,19?,20-,21-/m1/s1
InChIKeyAPZKCBVZWGAQQQ-TZWRJOPASA-N
MW276.42 g/mol
LogP5.13
Rot. Bonds4

About (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane

(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane (PubChem CID 101446934) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
PubChem CID101446934
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
SMILESc1ccc(CC2C[C@@H]3C[C@H]2CC3Cc2ccccc2)cc1
InChIInChI=1S/C21H24/c1-3-7-16(8-4-1)11-18-13-21-15-20(18)14-19(21)12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18?,19?,20-,21-/m1/s1
InChIKeyAPZKCBVZWGAQQQ-TZWRJOPASA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane (CID 101446934) is (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane is c1ccc(CC2C[C@@H]3C[C@H]2CC3Cc2ccccc2)cc1.
What is the InChIKey of (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane?
The InChIKey is APZKCBVZWGAQQQ-TZWRJOPASA-N. The full InChI is InChI=1S/C21H24/c1-3-7-16(8-4-1)11-18-13-21-15-20(18)14-19(21)12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18?,19?,20-,21-/m1/s1.
What are the key properties of (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane?
(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane has a molecular weight of 276.42 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane is sourced from PubChem (CID 101446934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).