tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C36H50F3N5O7 — CID 158536936

IUPACtert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N(C(=O)OC(C)(C)C)[C@H]1C.C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C24H29F3N4O3.C12H21NO4/c1-14-10-19(31(15(14)2)22(33)34-23(3,4)5)20(32)7-6-16-8-9-28-18(11-16)17-12-29-21(30-13-17)24(25,26)27;1-7-6-9(10(14)15)13(8(7)2)11(16)17-12(3,4)5/h8-9,11-15,19H,6-7,10H2,1-5H3;7-9H,6H2,1-5H3,(H,14,15)/t14-,15-,19-;7-,8-,9-/m00/s1
InChIKeyHOBBHKCYOBLQRO-JBVQJSODSA-N
MW721.82 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158536936) has the molecular formula C36H50F3N5O7 and a molecular weight of 721.82 g/mol. Its IUPAC name is tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158536936
Molecular FormulaC36H50F3N5O7
Molecular Weight721.82 g/mol
Exact Mass721.37
IUPAC Nametert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N(C(=O)OC(C)(C)C)[C@H]1C.C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C24H29F3N4O3.C12H21NO4/c1-14-10-19(31(15(14)2)22(33)34-23(3,4)5)20(32)7-6-16-8-9-28-18(11-16)17-12-29-21(30-13-17)24(25,26)27;1-7-6-9(10(14)15)13(8(7)2)11(16)17-12(3,4)5/h8-9,11-15,19H,6-7,10H2,1-5H3;7-9H,6H2,1-5H3,(H,14,15)/t14-,15-,19-;7-,8-,9-/m00/s1
InChIKeyHOBBHKCYOBLQRO-JBVQJSODSA-N
XLogP7.20
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158536936) is tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@H]1C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N(C(=O)OC(C)(C)C)[C@H]1C.C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HOBBHKCYOBLQRO-JBVQJSODSA-N. The full InChI is InChI=1S/C24H29F3N4O3.C12H21NO4/c1-14-10-19(31(15(14)2)22(33)34-23(3,4)5)20(32)7-6-16-8-9-28-18(11-16)17-12-29-21(30-13-17)24(25,26)27;1-7-6-9(10(14)15)13(8(7)2)11(16)17-12(3,4)5/h8-9,11-15,19H,6-7,10H2,1-5H3;7-9H,6H2,1-5H3,(H,14,15)/t14-,15-,19-;7-,8-,9-/m00/s1.
What are the key properties of tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 721.82 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158536936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).