2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid

C18H25NO3 — CID 59781447

IUPAC2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid
SMILESCc1ccccc1C1CC2CCC(C1)N2CC(CO)C(=O)O
InChIInChI=1S/C18H25NO3/c1-12-4-2-3-5-17(12)13-8-15-6-7-16(9-13)19(15)10-14(11-20)18(21)22/h2-5,13-16,20H,6-11H2,1H3,(H,21,22)
InChIKeySMBZMPRTLYLOSE-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.40
Rot. Bonds5

About 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid

2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid (PubChem CID 59781447) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid
PubChem CID59781447
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid
SMILESCc1ccccc1C1CC2CCC(C1)N2CC(CO)C(=O)O
InChIInChI=1S/C18H25NO3/c1-12-4-2-3-5-17(12)13-8-15-6-7-16(9-13)19(15)10-14(11-20)18(21)22/h2-5,13-16,20H,6-11H2,1H3,(H,21,22)
InChIKeySMBZMPRTLYLOSE-UHFFFAOYSA-N
XLogP2.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 82282775
3-(2-methylphenyl)cyclobutan-1-ol
CID 60792741
1-[(1S,3R)-3-(2-methylphenyl)cyclopentyl]pyrrole
CID 141383259
2-[[3-(2-methylphenyl)cyclobutyl]amino]pentanoic acid
CID 122039850
(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124829667
1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 11777982
4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 122527243
2-[[3-(2-methylphenyl)cyclobutyl]amino]butan-1-ol
CID 43634759
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
CID 170165254
(2S)-2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 119331256

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid?
The IUPAC name of 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid (CID 59781447) is 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid is Cc1ccccc1C1CC2CCC(C1)N2CC(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid?
The InChIKey is SMBZMPRTLYLOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-4-2-3-5-17(12)13-8-15-6-7-16(9-13)19(15)10-14(11-20)18(21)22/h2-5,13-16,20H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid?
2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propanoic acid is sourced from PubChem (CID 59781447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).