(1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid

C12H14FNO6 — CID 18397310

IUPAC(1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(CF)[C@H]12
InChIInChI=1S/C12H14FNO6/c1-14-11(17)19-10-8-5(6(3-18-10)9(15)16)2-7-12(8,4-13)20-7/h3,5,7-8,10H,2,4H2,1H3,(H,14,17)(H,15,16)/t5-,7+,8+,10+,12+/m1/s1
InChIKeySWQXSWUNDHGMAP-UFPVJVFGSA-N
MW287.24 g/mol
LogP0.41
Rot. Bonds3

About (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid

(1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397310) has the molecular formula C12H14FNO6 and a molecular weight of 287.24 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397310
Molecular FormulaC12H14FNO6
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name(1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(CF)[C@H]12
InChIInChI=1S/C12H14FNO6/c1-14-11(17)19-10-8-5(6(3-18-10)9(15)16)2-7-12(8,4-13)20-7/h3,5,7-8,10H,2,4H2,1H3,(H,14,17)(H,15,16)/t5-,7+,8+,10+,12+/m1/s1
InChIKeySWQXSWUNDHGMAP-UFPVJVFGSA-N
XLogP0.41
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397310) is (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(CF)[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is SWQXSWUNDHGMAP-UFPVJVFGSA-N. The full InChI is InChI=1S/C12H14FNO6/c1-14-11(17)19-10-8-5(6(3-18-10)9(15)16)2-7-12(8,4-13)20-7/h3,5,7-8,10H,2,4H2,1H3,(H,14,17)(H,15,16)/t5-,7+,8+,10+,12+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,10S)-2-(fluoromethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).