(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

C25H26N2O5 — CID 58021869

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C25H26N2O5/c1-25(2,3)32-24(30)27-15-17(13-21(27)23(28)29)31-22-14-20(16-9-5-4-6-10-16)26-19-12-8-7-11-18(19)22/h4-12,14,17,21H,13,15H2,1-3H3,(H,28,29)/t17-,21+/m1/s1
InChIKeyXMSMQJMZIYAHOZ-UTKZUKDTSA-N
MW434.49 g/mol
LogP4.74
Rot. Bonds4

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 58021869) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
PubChem CID58021869
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C25H26N2O5/c1-25(2,3)32-24(30)27-15-17(13-21(27)23(28)29)31-22-14-20(16-9-5-4-6-10-16)26-19-12-8-7-11-18(19)22/h4-12,14,17,21H,13,15H2,1-3H3,(H,28,29)/t17-,21+/m1/s1
InChIKeyXMSMQJMZIYAHOZ-UTKZUKDTSA-N
XLogP4.74
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59044925
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 58194889
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
4-[3-(furan-3-yl)isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 23595268
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59783200
(1R)-2-ethyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59907519
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 69085209
(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 143643502

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (CID 58021869) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is XMSMQJMZIYAHOZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-25(2,3)32-24(30)27-15-17(13-21(27)23(28)29)31-22-14-20(16-9-5-4-6-10-16)26-19-12-8-7-11-18(19)22/h4-12,14,17,21H,13,15H2,1-3H3,(H,28,29)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58021869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).