1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate

C16H21ClN2O5 — CID 178165179

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2cccnc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O5/c1-16(2,3)24-15(21)19-9-10(8-11(19)14(20)22-4)23-12-6-5-7-18-13(12)17/h5-7,10-11H,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyLHEBVAZZBUOYIR-GHMZBOCLSA-N
MW356.81 g/mol
LogP2.66
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 178165179) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
PubChem CID178165179
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2cccnc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClN2O5/c1-16(2,3)24-15(21)19-9-10(8-11(19)14(20)22-4)23-12-6-5-7-18-13(12)17/h5-7,10-11H,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyLHEBVAZZBUOYIR-GHMZBOCLSA-N
XLogP2.66
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 24902741
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545
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 (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
1-O-tert-butyl 2-O-methyl 4-pyrimidin-2-ylsulfanylpyrrolidine-1,2-dicarboxylate
CID 3313123
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 124522604

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate (CID 178165179) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](Oc2cccnc2Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LHEBVAZZBUOYIR-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-16(2,3)24-15(21)19-9-10(8-11(19)14(20)22-4)23-12-6-5-7-18-13(12)17/h5-7,10-11H,8-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 356.81 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 178165179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).