6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C29H36FNO4 — CID 54587336

IUPAC6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(C3CC4CC3C3C(C(=O)O)C43)c2)cc1F
InChIInChI=1S/C29H36FNO4/c1-16-7-8-17(9-24(16)30)13-29(2,3)31-14-20(32)15-35-21-6-4-5-18(10-21)22-11-19-12-23(22)26-25(19)27(26)28(33)34/h4-10,19-20,22-23,25-27,31-32H,11-15H2,1-3H3,(H,33,34)/t19?,20-,22?,23?,25?,26?,27?/m1/s1
InChIKeyOMEWJWUGGRDZKF-WREGFGOOSA-N
MW481.61 g/mol
LogP4.55
Rot. Bonds10

About 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54587336) has the molecular formula C29H36FNO4 and a molecular weight of 481.61 g/mol. Its IUPAC name is 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
PubChem CID54587336
Molecular FormulaC29H36FNO4
Molecular Weight481.61 g/mol
Exact Mass481.26
IUPAC Name6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(C3CC4CC3C3C(C(=O)O)C43)c2)cc1F
InChIInChI=1S/C29H36FNO4/c1-16-7-8-17(9-24(16)30)13-29(2,3)31-14-20(32)15-35-21-6-4-5-18(10-21)22-11-19-12-23(22)26-25(19)27(26)28(33)34/h4-10,19-20,22-23,25-27,31-32H,11-15H2,1-3H3,(H,33,34)/t19?,20-,22?,23?,25?,26?,27?/m1/s1
InChIKeyOMEWJWUGGRDZKF-WREGFGOOSA-N
XLogP4.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The IUPAC name of 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54587336) is 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.
What is the SMILES notation for 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The canonical SMILES for 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(C3CC4CC3C3C(C(=O)O)C43)c2)cc1F.
What is the InChIKey of 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The InChIKey is OMEWJWUGGRDZKF-WREGFGOOSA-N. The full InChI is InChI=1S/C29H36FNO4/c1-16-7-8-17(9-24(16)30)13-29(2,3)31-14-20(32)15-35-21-6-4-5-18(10-21)22-11-19-12-23(22)26-25(19)27(26)28(33)34/h4-10,19-20,22-23,25-27,31-32H,11-15H2,1-3H3,(H,33,34)/t19?,20-,22?,23?,25?,26?,27?/m1/s1.
What are the key properties of 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 481.61 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54587336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).