ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate

C22H29F3N2O2 — CID 11223606

IUPACethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=N[C@H](C(F)(F)F)[C@@H](c2ccccc2)[C@@H](N2CCCC2)[C@@H]1C(C)C
InChIInChI=1S/C22H29F3N2O2/c1-4-29-21(28)18-16(14(2)3)19(27-12-8-9-13-27)17(15-10-6-5-7-11-15)20(26-18)22(23,24)25/h5-7,10-11,14,16-17,19-20H,4,8-9,12-13H2,1-3H3/t16-,17+,19+,20+/m1/s1
InChIKeyUNVCDAWDPKFKQZ-UMGGQSCQSA-N
MW410.48 g/mol
LogP4.46
Rot. Bonds5

About ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate

ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate (PubChem CID 11223606) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
PubChem CID11223606
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Nameethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=N[C@H](C(F)(F)F)[C@@H](c2ccccc2)[C@@H](N2CCCC2)[C@@H]1C(C)C
InChIInChI=1S/C22H29F3N2O2/c1-4-29-21(28)18-16(14(2)3)19(27-12-8-9-13-27)17(15-10-6-5-7-11-15)20(26-18)22(23,24)25/h5-7,10-11,14,16-17,19-20H,4,8-9,12-13H2,1-3H3/t16-,17+,19+,20+/m1/s1
InChIKeyUNVCDAWDPKFKQZ-UMGGQSCQSA-N
XLogP4.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The IUPAC name of ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate (CID 11223606) is ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate is CCOC(=O)C1=N[C@H](C(F)(F)F)[C@@H](c2ccccc2)[C@@H](N2CCCC2)[C@@H]1C(C)C.
What is the InChIKey of ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The InChIKey is UNVCDAWDPKFKQZ-UMGGQSCQSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-4-29-21(28)18-16(14(2)3)19(27-12-8-9-13-27)17(15-10-6-5-7-11-15)20(26-18)22(23,24)25/h5-7,10-11,14,16-17,19-20H,4,8-9,12-13H2,1-3H3/t16-,17+,19+,20+/m1/s1.
What are the key properties of ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 11223606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).