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

C12H19NO2 — CID 139300919

IUPAC2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3
InChIInChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1
InChIKeyWCEFMBSFXJUREW-LIJGXYGRSA-N
MW209.29 g/mol
LogP1.47
Rot. Bonds3

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

2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid (PubChem CID 139300919) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
PubChem CID139300919
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3
InChIInChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1
InChIKeyWCEFMBSFXJUREW-LIJGXYGRSA-N
XLogP1.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid (CID 139300919) is 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid is NC[C@@]1(CC(=O)O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3.
What is the InChIKey of 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
The InChIKey is WCEFMBSFXJUREW-LIJGXYGRSA-N. The full InChI is InChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1.
What are the key properties of 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid?
2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid has a molecular weight of 209.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid is sourced from PubChem (CID 139300919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).