methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H20ClF3N2O4 — CID 25068430

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO
InChIInChI=1S/C19H20ClF3N2O4/c1-29-17(27)16-12(10-2-4-14(20)13(8-10)19(21,22)23)9-11-3-5-15(16)25(11)18(28)24-6-7-26/h2,4,8,11,15,26H,3,5-7,9H2,1H3,(H,24,28)/t11-,15+/m0/s1
InChIKeyNOYRLHLNQQJMFE-XHDPSFHLSA-N
MW432.83 g/mol
LogP3.22
Rot. Bonds4

About methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068430) has the molecular formula C19H20ClF3N2O4 and a molecular weight of 432.83 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068430
Molecular FormulaC19H20ClF3N2O4
Molecular Weight432.83 g/mol
Exact Mass432.11
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO
InChIInChI=1S/C19H20ClF3N2O4/c1-29-17(27)16-12(10-2-4-14(20)13(8-10)19(21,22)23)9-11-3-5-15(16)25(11)18(28)24-6-7-26/h2,4,8,11,15,26H,3,5-7,9H2,1H3,(H,24,28)/t11-,15+/m0/s1
InChIKeyNOYRLHLNQQJMFE-XHDPSFHLSA-N
XLogP3.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068430) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NOYRLHLNQQJMFE-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H20ClF3N2O4/c1-29-17(27)16-12(10-2-4-14(20)13(8-10)19(21,22)23)9-11-3-5-15(16)25(11)18(28)24-6-7-26/h2,4,8,11,15,26H,3,5-7,9H2,1H3,(H,24,28)/t11-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 432.83 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).