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

C21H22ClF3N2O4 — CID 25068381

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C21H22ClF3N2O4/c1-30-19(28)18-14(12-2-4-16(22)15(10-12)21(23,24)25)11-13-3-5-17(18)27(13)20(29)26-6-8-31-9-7-26/h2,4,10,13,17H,3,5-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyJGCQKLUZAKPPCE-SUMWQHHRSA-N
MW458.86 g/mol
LogP3.97
Rot. Bonds2

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

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068381) has the molecular formula C21H22ClF3N2O4 and a molecular weight of 458.86 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068381
Molecular FormulaC21H22ClF3N2O4
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C21H22ClF3N2O4/c1-30-19(28)18-14(12-2-4-16(22)15(10-12)21(23,24)25)11-13-3-5-17(18)27(13)20(29)26-6-8-31-9-7-26/h2,4,10,13,17H,3,5-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyJGCQKLUZAKPPCE-SUMWQHHRSA-N
XLogP3.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068381) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is JGCQKLUZAKPPCE-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4/c1-30-19(28)18-14(12-2-4-16(22)15(10-12)21(23,24)25)11-13-3-5-17(18)27(13)20(29)26-6-8-31-9-7-26/h2,4,10,13,17H,3,5-9,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 458.86 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).