(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid

C30H39F3N2O7 — CID 140857709

IUPAC(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1CO[C@@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1OC(C)C
InChIInChI=1S/C30H39F3N2O7/c1-16(2)41-26-20(10-9-13-34-26)23-25(40-15-18-14-19(30(31,32)33)11-12-21(18)39-8)22(29(5,6)7)24(27(36)37)35(23)28(38)42-17(3)4/h9-14,16-17,22-25H,15H2,1-8H3,(H,36,37)/t22-,23+,24+,25-/m1/s1
InChIKeyNHKRUQZWHWUGIR-WSOYEBOPSA-N
MW596.64 g/mol
LogP6.50
Rot. Bonds9

About (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid

(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid (PubChem CID 140857709) has the molecular formula C30H39F3N2O7 and a molecular weight of 596.64 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
PubChem CID140857709
Molecular FormulaC30H39F3N2O7
Molecular Weight596.64 g/mol
Exact Mass596.27
IUPAC Name(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1CO[C@@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1OC(C)C
InChIInChI=1S/C30H39F3N2O7/c1-16(2)41-26-20(10-9-13-34-26)23-25(40-15-18-14-19(30(31,32)33)11-12-21(18)39-8)22(29(5,6)7)24(27(36)37)35(23)28(38)42-17(3)4/h9-14,16-17,22-25H,15H2,1-8H3,(H,36,37)/t22-,23+,24+,25-/m1/s1
InChIKeyNHKRUQZWHWUGIR-WSOYEBOPSA-N
XLogP6.50
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid (CID 140857709) is (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1CO[C@@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1OC(C)C.
What is the InChIKey of (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NHKRUQZWHWUGIR-WSOYEBOPSA-N. The full InChI is InChI=1S/C30H39F3N2O7/c1-16(2)41-26-20(10-9-13-34-26)23-25(40-15-18-14-19(30(31,32)33)11-12-21(18)39-8)22(29(5,6)7)24(27(36)37)35(23)28(38)42-17(3)4/h9-14,16-17,22-25H,15H2,1-8H3,(H,36,37)/t22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 596.64 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).