(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid

C16H22FNO2 — CID 129304337

IUPAC(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid
SMILESNCC1C(C(=O)O)[C@H]2C[C@H]3CC(CC4(F)CCC4)=CC132
InChIInChI=1S/C16H22FNO2/c17-15(2-1-3-15)6-9-4-10-5-11-13(14(19)20)12(8-18)16(10,11)7-9/h7,10-13H,1-6,8,18H2,(H,19,20)/t10-,11-,12?,13?,16?/m1/s1
InChIKeyUBWQBYNXYXJSEH-MKLDRDRKSA-N
MW279.36 g/mol
LogP2.51
Rot. Bonds4

About (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid

(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid (PubChem CID 129304337) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid
PubChem CID129304337
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid
SMILESNCC1C(C(=O)O)[C@H]2C[C@H]3CC(CC4(F)CCC4)=CC132
InChIInChI=1S/C16H22FNO2/c17-15(2-1-3-15)6-9-4-10-5-11-13(14(19)20)12(8-18)16(10,11)7-9/h7,10-13H,1-6,8,18H2,(H,19,20)/t10-,11-,12?,13?,16?/m1/s1
InChIKeyUBWQBYNXYXJSEH-MKLDRDRKSA-N
XLogP2.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.51
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 (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid?
The IUPAC name of (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid (CID 129304337) is (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid.
What is the SMILES notation for (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid?
The canonical SMILES for (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid is NCC1C(C(=O)O)[C@H]2C[C@H]3CC(CC4(F)CCC4)=CC132.
What is the InChIKey of (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid?
The InChIKey is UBWQBYNXYXJSEH-MKLDRDRKSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-15(2-1-3-15)6-9-4-10-5-11-13(14(19)20)12(8-18)16(10,11)7-9/h7,10-13H,1-6,8,18H2,(H,19,20)/t10-,11-,12?,13?,16?/m1/s1.
What are the key properties of (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid?
(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid is sourced from PubChem (CID 129304337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).