(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid

C17H16F3N3O6 — CID 159944072

IUPAC(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C17H16F3N3O6/c1-27-8-3-4-10-11(5-8)22-14(13(21-10)17(18,19)20)29-9-6-12(15(24)28-2)23(7-9)16(25)26/h3-5,9,12H,6-7H2,1-2H3,(H,25,26)/t9-,12+/m1/s1
InChIKeyOBGLZEYHTIYZQH-SKDRFNHKSA-N
MW415.32 g/mol
LogP2.33
Rot. Bonds4

About (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid

(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 159944072) has the molecular formula C17H16F3N3O6 and a molecular weight of 415.32 g/mol. Its IUPAC name is (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID159944072
Molecular FormulaC17H16F3N3O6
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C17H16F3N3O6/c1-27-8-3-4-10-11(5-8)22-14(13(21-10)17(18,19)20)29-9-6-12(15(24)28-2)23(7-9)16(25)26/h3-5,9,12H,6-7H2,1-2H3,(H,25,26)/t9-,12+/m1/s1
InChIKeyOBGLZEYHTIYZQH-SKDRFNHKSA-N
XLogP2.33
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
(2R,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 137368071
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 90442334
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
CID 144537760
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 23595457
methyl (4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 70642421
methyl (4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 58593821
(2S)-2-[[(1S,2S)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 134948483
methyl (2S,4R)-4-(3-but-3-enyl-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[[(1R,2R)-2-[(Z)-pent-2-enyl]cyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 144871868

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid (CID 159944072) is (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid is COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is OBGLZEYHTIYZQH-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H16F3N3O6/c1-27-8-3-4-10-11(5-8)22-14(13(21-10)17(18,19)20)29-9-6-12(15(24)28-2)23(7-9)16(25)26/h3-5,9,12H,6-7H2,1-2H3,(H,25,26)/t9-,12+/m1/s1.
What are the key properties of (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 415.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methoxycarbonyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 159944072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).