(1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C22H33NO2 — CID 100980298

IUPAC(1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCCCCc1ccc(N2C[C@@]3(C)CC(C)(C(=O)O)C[C@@](C)(C2)C3)cc1
InChIInChI=1S/C22H33NO2/c1-5-6-7-17-8-10-18(11-9-17)23-15-20(2)12-21(3,16-23)14-22(4,13-20)19(24)25/h8-11H,5-7,12-16H2,1-4H3,(H,24,25)/t20-,21+,22?
InChIKeyJDXIQVBQKOZZRW-CBQGHPETSA-N
MW343.51 g/mol
LogP5.14
Rot. Bonds5

About (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 100980298) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID100980298
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCCCCc1ccc(N2C[C@@]3(C)CC(C)(C(=O)O)C[C@@](C)(C2)C3)cc1
InChIInChI=1S/C22H33NO2/c1-5-6-7-17-8-10-18(11-9-17)23-15-20(2)12-21(3,16-23)14-22(4,13-20)19(24)25/h8-11H,5-7,12-16H2,1-4H3,(H,24,25)/t20-,21+,22?
InChIKeyJDXIQVBQKOZZRW-CBQGHPETSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 100980298) is (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is CCCCc1ccc(N2C[C@@]3(C)CC(C)(C(=O)O)C[C@@](C)(C2)C3)cc1.
What is the InChIKey of (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is JDXIQVBQKOZZRW-CBQGHPETSA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-6-7-17-8-10-18(11-9-17)23-15-20(2)12-21(3,16-23)14-22(4,13-20)19(24)25/h8-11H,5-7,12-16H2,1-4H3,(H,24,25)/t20-,21+,22?.
What are the key properties of (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
(1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 343.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-butylphenyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 100980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).