1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate

C27H34FNO7 — CID 59468934

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CC(O)CO)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34FNO7/c1-26(2,3)36-25(33)29-23(13-14-27(29,24(32)34-4)15-20(31)16-30)18-9-11-21(12-10-18)35-17-19-7-5-6-8-22(19)28/h5-12,20,23,30-31H,13-17H2,1-4H3/t20?,23-,27-/m1/s1
InChIKeyXIRJNGAIKHSZEP-HHRIYVEFSA-N
MW503.57 g/mol
LogP4.13
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 59468934) has the molecular formula C27H34FNO7 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
PubChem CID59468934
Molecular FormulaC27H34FNO7
Molecular Weight503.57 g/mol
Exact Mass503.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CC(O)CO)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34FNO7/c1-26(2,3)36-25(33)29-23(13-14-27(29,24(32)34-4)15-20(31)16-30)18-9-11-21(12-10-18)35-17-19-7-5-6-8-22(19)28/h5-12,20,23,30-31H,13-17H2,1-4H3/t20?,23-,27-/m1/s1
InChIKeyXIRJNGAIKHSZEP-HHRIYVEFSA-N
XLogP4.13
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate (CID 59468934) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(CC(O)CO)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is XIRJNGAIKHSZEP-HHRIYVEFSA-N. The full InChI is InChI=1S/C27H34FNO7/c1-26(2,3)36-25(33)29-23(13-14-27(29,24(32)34-4)15-20(31)16-30)18-9-11-21(12-10-18)35-17-19-7-5-6-8-22(19)28/h5-12,20,23,30-31H,13-17H2,1-4H3/t20?,23-,27-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 503.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(2,3-dihydroxypropyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59468934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).