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

C23H28ClF3N2O4 — CID 25068431

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-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)NCCCOC(C)C
InChIInChI=1S/C23H28ClF3N2O4/c1-13(2)33-10-4-9-28-22(31)29-15-6-8-19(29)20(21(30)32-3)16(12-15)14-5-7-18(24)17(11-14)23(25,26)27/h5,7,11,13,15,19H,4,6,8-10,12H2,1-3H3,(H,28,31)/t15-,19+/m0/s1
InChIKeyZMWCVRPAEFVCHH-HNAYVOBHSA-N
MW488.93 g/mol
LogP5.05
Rot. Bonds7

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

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068431) has the molecular formula C23H28ClF3N2O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068431
Molecular FormulaC23H28ClF3N2O4
Molecular Weight488.93 g/mol
Exact Mass488.17
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-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)NCCCOC(C)C
InChIInChI=1S/C23H28ClF3N2O4/c1-13(2)33-10-4-9-28-22(31)29-15-6-8-19(29)20(21(30)32-3)16(12-15)14-5-7-18(24)17(11-14)23(25,26)27/h5,7,11,13,15,19H,4,6,8-10,12H2,1-3H3,(H,28,31)/t15-,19+/m0/s1
InChIKeyZMWCVRPAEFVCHH-HNAYVOBHSA-N
XLogP5.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068431) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-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-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-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)NCCCOC(C)C.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ZMWCVRPAEFVCHH-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H28ClF3N2O4/c1-13(2)33-10-4-9-28-22(31)29-15-6-8-19(29)20(21(30)32-3)16(12-15)14-5-7-18(24)17(11-14)23(25,26)27/h5,7,11,13,15,19H,4,6,8-10,12H2,1-3H3,(H,28,31)/t15-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 488.93 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 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-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).