1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate

C17H22ClNO5 — CID 10498435

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO5/c1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyYESTXISEHJLTLY-ZIAGYGMSSA-N
MW355.82 g/mol
LogP3.27
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 10498435) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID10498435
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO5/c1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyYESTXISEHJLTLY-ZIAGYGMSSA-N
XLogP3.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
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,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenoxy)piperidine-1,2-dicarboxylate
CID 176761508
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 67262987
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate (CID 10498435) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is YESTXISEHJLTLY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 355.82 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).