(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H20F3NO4 — CID 98473539

IUPAC(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO4/c1-10(11-4-6-14(7-5-11)27-9-19(20,21)22)23-17(24)15-12-2-3-13(8-12)16(15)18(25)26/h2-7,10,12-13,15-16H,8-9H2,1H3,(H,23,24)(H,25,26)/t10-,12-,13-,15+,16-/m0/s1
InChIKeyIUJSBOYQYSRSHR-SERXHIIQSA-N
MW383.37 g/mol
LogP3.33
Rot. Bonds6

About (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98473539) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98473539
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO4/c1-10(11-4-6-14(7-5-11)27-9-19(20,21)22)23-17(24)15-12-2-3-13(8-12)16(15)18(25)26/h2-7,10,12-13,15-16H,8-9H2,1H3,(H,23,24)(H,25,26)/t10-,12-,13-,15+,16-/m0/s1
InChIKeyIUJSBOYQYSRSHR-SERXHIIQSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98473539) is (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IUJSBOYQYSRSHR-SERXHIIQSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-10(11-4-6-14(7-5-11)27-9-19(20,21)22)23-17(24)15-12-2-3-13(8-12)16(15)18(25)26/h2-7,10,12-13,15-16H,8-9H2,1H3,(H,23,24)(H,25,26)/t10-,12-,13-,15+,16-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 383.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98473539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).