2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid

C15H21NO2 — CID 142304137

IUPAC2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid
SMILESC=C[C@@H]1CC[C@H]2[C@H]3C1=CC[C@H]3[C@@]2(CN)CC(=O)O
InChIInChI=1S/C15H21NO2/c1-2-9-3-5-11-14-10(9)4-6-12(14)15(11,8-16)7-13(17)18/h2,4,9,11-12,14H,1,3,5-8,16H2,(H,17,18)/t9-,11+,12-,14-,15-/m1/s1
InChIKeyQSHFOBXDIRBNMB-FJZRYDKGSA-N
MW247.34 g/mol
LogP2.19
Rot. Bonds4

About 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid

2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid (PubChem CID 142304137) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid
PubChem CID142304137
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid
SMILESC=C[C@@H]1CC[C@H]2[C@H]3C1=CC[C@H]3[C@@]2(CN)CC(=O)O
InChIInChI=1S/C15H21NO2/c1-2-9-3-5-11-14-10(9)4-6-12(14)15(11,8-16)7-13(17)18/h2,4,9,11-12,14H,1,3,5-8,16H2,(H,17,18)/t9-,11+,12-,14-,15-/m1/s1
InChIKeyQSHFOBXDIRBNMB-FJZRYDKGSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid?
The IUPAC name of 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid (CID 142304137) is 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid?
The canonical SMILES for 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid is C=C[C@@H]1CC[C@H]2[C@H]3C1=CC[C@H]3[C@@]2(CN)CC(=O)O.
What is the InChIKey of 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid?
The InChIKey is QSHFOBXDIRBNMB-FJZRYDKGSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-9-3-5-11-14-10(9)4-6-12(14)15(11,8-16)7-13(17)18/h2,4,9,11-12,14H,1,3,5-8,16H2,(H,17,18)/t9-,11+,12-,14-,15-/m1/s1.
What are the key properties of 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid?
2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,7S,10R)-2-(aminomethyl)-7-ethenyl-2-tricyclo[4.3.1.03,10]dec-5-enyl]acetic acid is sourced from PubChem (CID 142304137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).