(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate

C24H37NO3 — CID 588937

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate
SMILESCCCC(CC(=O)OC1CC2CCC1(C)C2(C)C)NCC(O)c1ccccc1
InChIInChI=1S/C24H37NO3/c1-5-9-19(25-16-20(26)17-10-7-6-8-11-17)15-22(27)28-21-14-18-12-13-24(21,4)23(18,2)3/h6-8,10-11,18-21,25-26H,5,9,12-16H2,1-4H3
InChIKeyNHLJMJDPBBVZCR-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.63
Rot. Bonds9

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate (PubChem CID 588937) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate
PubChem CID588937
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate
SMILESCCCC(CC(=O)OC1CC2CCC1(C)C2(C)C)NCC(O)c1ccccc1
InChIInChI=1S/C24H37NO3/c1-5-9-19(25-16-20(26)17-10-7-6-8-11-17)15-22(27)28-21-14-18-12-13-24(21,4)23(18,2)3/h6-8,10-11,18-21,25-26H,5,9,12-16H2,1-4H3
InChIKeyNHLJMJDPBBVZCR-UHFFFAOYSA-N
XLogP4.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate with MolForge

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 155255773
1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 18593469
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate
CID 155459372

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate (CID 588937) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate is CCCC(CC(=O)OC1CC2CCC1(C)C2(C)C)NCC(O)c1ccccc1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate?
The InChIKey is NHLJMJDPBBVZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-5-9-19(25-16-20(26)17-10-7-6-8-11-17)15-22(27)28-21-14-18-12-13-24(21,4)23(18,2)3/h6-8,10-11,18-21,25-26H,5,9,12-16H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate has a molecular weight of 387.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-[(2-hydroxy-2-phenylethyl)amino]hexanoate is sourced from PubChem (CID 588937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).