2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid

C21H28FNO3 — CID 70862269

IUPAC2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid
SMILESCC(=O)N[C@@]12CC(C)CC(C1)[C@](CC(=O)O)(c1ccc(F)cc1)C(C)C2
InChIInChI=1S/C21H28FNO3/c1-13-8-17-11-20(9-13,23-15(3)24)10-14(2)21(17,12-19(25)26)16-4-6-18(22)7-5-16/h4-7,13-14,17H,8-12H2,1-3H3,(H,23,24)(H,25,26)/t13?,14?,17?,20-,21+/m1/s1
InChIKeyRHPZKLKDFVYEAU-NDKNFIOYSA-N
MW361.46 g/mol
LogP3.89
Rot. Bonds4

About 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid

2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid (PubChem CID 70862269) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid
PubChem CID70862269
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid
SMILESCC(=O)N[C@@]12CC(C)CC(C1)[C@](CC(=O)O)(c1ccc(F)cc1)C(C)C2
InChIInChI=1S/C21H28FNO3/c1-13-8-17-11-20(9-13,23-15(3)24)10-14(2)21(17,12-19(25)26)16-4-6-18(22)7-5-16/h4-7,13-14,17H,8-12H2,1-3H3,(H,23,24)(H,25,26)/t13?,14?,17?,20-,21+/m1/s1
InChIKeyRHPZKLKDFVYEAU-NDKNFIOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid?
The IUPAC name of 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid (CID 70862269) is 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid.
What is the SMILES notation for 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid?
The canonical SMILES for 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid is CC(=O)N[C@@]12CC(C)CC(C1)[C@](CC(=O)O)(c1ccc(F)cc1)C(C)C2.
What is the InChIKey of 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid?
The InChIKey is RHPZKLKDFVYEAU-NDKNFIOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-13-8-17-11-20(9-13,23-15(3)24)10-14(2)21(17,12-19(25)26)16-4-6-18(22)7-5-16/h4-7,13-14,17H,8-12H2,1-3H3,(H,23,24)(H,25,26)/t13?,14?,17?,20-,21+/m1/s1.
What are the key properties of 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid?
2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid has a molecular weight of 361.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid is sourced from PubChem (CID 70862269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).