1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate

C21H28N2O8 — CID 67262987

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCNC(=O)c1cc(O[C@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)cc(C(=O)OC)c1
InChIInChI=1S/C21H28N2O8/c1-21(2,3)31-20(27)23-11-15(10-16(23)19(26)29-6)30-14-8-12(17(24)22-4)7-13(9-14)18(25)28-5/h7-9,15-16H,10-11H2,1-6H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyVXDIXXULVNKXDD-HOTGVXAUSA-N
MW436.46 g/mol
LogP1.76
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 67262987) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID67262987
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCNC(=O)c1cc(O[C@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)cc(C(=O)OC)c1
InChIInChI=1S/C21H28N2O8/c1-21(2,3)31-20(27)23-11-15(10-16(23)19(26)29-6)30-14-8-12(17(24)22-4)7-13(9-14)18(25)28-5/h7-9,15-16H,10-11H2,1-6H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyVXDIXXULVNKXDD-HOTGVXAUSA-N
XLogP1.76
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70944500
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 (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
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 (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
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 (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate (CID 67262987) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate is CNC(=O)c1cc(O[C@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)cc(C(=O)OC)c1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is VXDIXXULVNKXDD-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-21(2,3)31-20(27)23-11-15(10-16(23)19(26)29-6)30-14-8-12(17(24)22-4)7-13(9-14)18(25)28-5/h7-9,15-16H,10-11H2,1-6H3,(H,22,24)/t15-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 436.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67262987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).