3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid

C32H40F3NO6 — CID 139443369

IUPAC3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1COC1C(c2ccccc2)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)C(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C32H40F3NO6/c1-31(2,3)25-27(30(38)39)36(29(37)20-12-9-13-23(17-20)40-4)26(19-10-7-6-8-11-19)28(25)42-18-21-16-22(32(33,34)35)14-15-24(21)41-5/h6-8,10-11,14-16,20,23,25-28H,9,12-13,17-18H2,1-5H3,(H,38,39)/t20-,23-,25?,26?,27?,28?/m1/s1
InChIKeyBYTOCNJCJUKDLC-GNBRFSMESA-N
MW591.67 g/mol
LogP6.50
Rot. Bonds8

About 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid

3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 139443369) has the molecular formula C32H40F3NO6 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID139443369
Molecular FormulaC32H40F3NO6
Molecular Weight591.67 g/mol
Exact Mass591.28
IUPAC Name3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1COC1C(c2ccccc2)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)C(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C32H40F3NO6/c1-31(2,3)25-27(30(38)39)36(29(37)20-12-9-13-23(17-20)40-4)26(19-10-7-6-8-11-19)28(25)42-18-21-16-22(32(33,34)35)14-15-24(21)41-5/h6-8,10-11,14-16,20,23,25-28H,9,12-13,17-18H2,1-5H3,(H,38,39)/t20-,23-,25?,26?,27?,28?/m1/s1
InChIKeyBYTOCNJCJUKDLC-GNBRFSMESA-N
XLogP6.50
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 139443369) is 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1COC1C(c2ccccc2)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)C(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is BYTOCNJCJUKDLC-GNBRFSMESA-N. The full InChI is InChI=1S/C32H40F3NO6/c1-31(2,3)25-27(30(38)39)36(29(37)20-12-9-13-23(17-20)40-4)26(19-10-7-6-8-11-19)28(25)42-18-21-16-22(32(33,34)35)14-15-24(21)41-5/h6-8,10-11,14-16,20,23,25-28H,9,12-13,17-18H2,1-5H3,(H,38,39)/t20-,23-,25?,26?,27?,28?/m1/s1.
What are the key properties of 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?
3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 591.67 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).