(1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one

C23H27NO — CID 124766931

IUPAC(1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1[C@H]2C[C@@H]([C@H]([C@@H](Nc3ccccc3)c3ccccc3)C2=O)C1(C)C
InChIInChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyAFKLAVFLSMAXRE-GRARQNNCSA-N
MW333.48 g/mol
LogP5.34
Rot. Bonds4

About (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 124766931) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID124766931
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1[C@H]2C[C@@H]([C@H]([C@@H](Nc3ccccc3)c3ccccc3)C2=O)C1(C)C
InChIInChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyAFKLAVFLSMAXRE-GRARQNNCSA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one (CID 124766931) is (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one is C[C@@H]1[C@H]2C[C@@H]([C@H]([C@@H](Nc3ccccc3)c3ccccc3)C2=O)C1(C)C.
What is the InChIKey of (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AFKLAVFLSMAXRE-GRARQNNCSA-N. The full InChI is InChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 333.48 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 124766931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).