1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one

C15H27NO — CID 157455031

IUPAC1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C15H27NO/c1-15(2,3)10-14(17)13-9-8-11-6-4-5-7-12(11)16-13/h11-13,16H,4-10H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyFCUKHZBJJACMLP-JHJVBQTASA-N
MW237.39 g/mol
LogP3.30
Rot. Bonds2

About 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one

1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one (PubChem CID 157455031) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
PubChem CID157455031
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C15H27NO/c1-15(2,3)10-14(17)13-9-8-11-6-4-5-7-12(11)16-13/h11-13,16H,4-10H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyFCUKHZBJJACMLP-JHJVBQTASA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one (CID 157455031) is 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1.
What is the InChIKey of 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one?
The InChIKey is FCUKHZBJJACMLP-JHJVBQTASA-N. The full InChI is InChI=1S/C15H27NO/c1-15(2,3)10-14(17)13-9-8-11-6-4-5-7-12(11)16-13/h11-13,16H,4-10H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one?
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 157455031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).