(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H22ClN3O6 — CID 87561426

IUPAC(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2nc(Cl)c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nc2c1
InChIInChI=1S/C19H22ClN3O6/c1-19(2,3)29-18(26)23-9-11(8-14(23)17(24)25)28-16-15(20)21-12-6-5-10(27-4)7-13(12)22-16/h5-7,11,14H,8-9H2,1-4H3,(H,24,25)/t11-,14+/m1/s1
InChIKeyDNZGEKZPXNPQTM-RISCZKNCSA-N
MW423.85 g/mol
LogP3.13
Rot. Bonds4

About (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 87561426) has the molecular formula C19H22ClN3O6 and a molecular weight of 423.85 g/mol. Its IUPAC name is (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID87561426
Molecular FormulaC19H22ClN3O6
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2nc(Cl)c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nc2c1
InChIInChI=1S/C19H22ClN3O6/c1-19(2,3)29-18(26)23-9-11(8-14(23)17(24)25)28-16-15(20)21-12-6-5-10(27-4)7-13(12)22-16/h5-7,11,14H,8-9H2,1-4H3,(H,24,25)/t11-,14+/m1/s1
InChIKeyDNZGEKZPXNPQTM-RISCZKNCSA-N
XLogP3.13
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
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
2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 158137523
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568
1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 123790956
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
2-chloro-3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxaline
CID 90367686
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 146443177
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 87561426) is (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COc1ccc2nc(Cl)c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nc2c1.
What is the InChIKey of (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DNZGEKZPXNPQTM-RISCZKNCSA-N. The full InChI is InChI=1S/C19H22ClN3O6/c1-19(2,3)29-18(26)23-9-11(8-14(23)17(24)25)28-16-15(20)21-12-6-5-10(27-4)7-13(12)22-16/h5-7,11,14H,8-9H2,1-4H3,(H,24,25)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.85 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87561426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).