2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid

C13H18F3NO2 — CID 134355840

IUPAC2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)[C@@H]2C[C@@H]3CC[C@H]1[C@H]2[C@H]3C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)11-6-1-2-7-10(11)8(3-6)12(7,5-17)4-9(18)19/h6-8,10-11H,1-5,17H2,(H,18,19)/t6-,7-,8+,10+,11-,12+/m0/s1
InChIKeyHDJAMPWYIBKVDE-FBENFUAYSA-N
MW277.29 g/mol
LogP2.26
Rot. Bonds3

About 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid

2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid (PubChem CID 134355840) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
PubChem CID134355840
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)[C@@H]2C[C@@H]3CC[C@H]1[C@H]2[C@H]3C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c14-13(15,16)11-6-1-2-7-10(11)8(3-6)12(7,5-17)4-9(18)19/h6-8,10-11H,1-5,17H2,(H,18,19)/t6-,7-,8+,10+,11-,12+/m0/s1
InChIKeyHDJAMPWYIBKVDE-FBENFUAYSA-N
XLogP2.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid with MolForge

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Related Compounds

2-[2-(aminomethyl)-7-ethyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355878
2-[2-(aminomethyl)-7-(1-fluoroethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355854
2-[2-(aminomethyl)-7-ethenyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355868
2-[(1R,2S,3S,10S)-2-(aminomethyl)-2-tricyclo[4.3.1.03,10]decanyl]acetic acid
CID 146300472
2-[2-(aminomethyl)-6-fluoro-7-methyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355861
2-[2-(aminomethyl)-7-methylidene-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134356007
2-[11-(aminomethyl)-11-bicyclo[4.4.1]undecanyl]acetic acid
CID 19361927
2-[2-(aminomethyl)-8-fluoro-7-methyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 167169039
2-[2-(aminomethyl)-6-fluoro-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355859
2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid
CID 149119324
2-[2-(aminomethyl)-6-propan-2-yl-2-tricyclo[4.3.1.03,10]decanyl]acetic acid
CID 134356016
2-[(1S,3S,5R,6S)-6-(aminomethyl)-3-fluoro-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 129304310

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid (CID 134355840) is 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid is NC[C@@]1(CC(=O)O)[C@@H]2C[C@@H]3CC[C@H]1[C@H]2[C@H]3C(F)(F)F.
What is the InChIKey of 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The InChIKey is HDJAMPWYIBKVDE-FBENFUAYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c14-13(15,16)11-6-1-2-7-10(11)8(3-6)12(7,5-17)4-9(18)19/h6-8,10-11H,1-5,17H2,(H,18,19)/t6-,7-,8+,10+,11-,12+/m0/s1.
What are the key properties of 2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
2-[(1R,2R,3S,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid has a molecular weight of 277.29 g/mol, XLogP of 2.26, 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,6S,7S,8R)-2-(aminomethyl)-7-(trifluoromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid is sourced from PubChem (CID 134355840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).