2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid

C14H23NO2 — CID 167169007

IUPAC2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid
SMILESC[C@@]12C[C@H]3CCC[C@@H]1[C@](CN)(CC(=O)O)[C@@H]2C3
InChIInChI=1S/C14H23NO2/c1-13-6-9-3-2-4-10(13)14(8-15,7-12(16)17)11(13)5-9/h9-11H,2-8,15H2,1H3,(H,16,17)/t9-,10-,11+,13+,14+/m0/s1
InChIKeyJOBZLIDUTUTKQM-APLVYKGISA-N
MW237.34 g/mol
LogP2.25
Rot. Bonds3

About 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid

2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid (PubChem CID 167169007) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid
PubChem CID167169007
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid
SMILESC[C@@]12C[C@H]3CCC[C@@H]1[C@](CN)(CC(=O)O)[C@@H]2C3
InChIInChI=1S/C14H23NO2/c1-13-6-9-3-2-4-10(13)14(8-15,7-12(16)17)11(13)5-9/h9-11H,2-8,15H2,1H3,(H,16,17)/t9-,10-,11+,13+,14+/m0/s1
InChIKeyJOBZLIDUTUTKQM-APLVYKGISA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid (CID 167169007) is 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid is C[C@@]12C[C@H]3CCC[C@@H]1[C@](CN)(CC(=O)O)[C@@H]2C3.
What is the InChIKey of 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid?
The InChIKey is JOBZLIDUTUTKQM-APLVYKGISA-N. The full InChI is InChI=1S/C14H23NO2/c1-13-6-9-3-2-4-10(13)14(8-15,7-12(16)17)11(13)5-9/h9-11H,2-8,15H2,1H3,(H,16,17)/t9-,10-,11+,13+,14+/m0/s1.
What are the key properties of 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid?
2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid has a molecular weight of 237.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,7S,9R)-2-(aminomethyl)-9-methyl-2-tricyclo[5.2.1.03,9]decanyl]acetic acid is sourced from PubChem (CID 167169007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).