1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate

C25H29F2NO5 — CID 66800380

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
SMILESC=CC(F)(F)c1cc2ccccc2cc1O[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29F2NO5/c1-7-25(26,27)18-12-16-10-8-9-11-17(16)13-20(18)32-24(5)14-19(21(29)31-6)28(15-24)22(30)33-23(2,3)4/h7-13,19H,1,14-15H2,2-6H3/t19-,24+/m0/s1
InChIKeyVEWUTCYYSXDLLF-YADARESESA-N
MW461.51 g/mol
LogP5.44
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 66800380) has the molecular formula C25H29F2NO5 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID66800380
Molecular FormulaC25H29F2NO5
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
SMILESC=CC(F)(F)c1cc2ccccc2cc1O[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29F2NO5/c1-7-25(26,27)18-12-16-10-8-9-11-17(16)13-20(18)32-24(5)14-19(21(29)31-6)28(15-24)22(30)33-23(2,3)4/h7-13,19H,1,14-15H2,2-6H3/t19-,24+/m0/s1
InChIKeyVEWUTCYYSXDLLF-YADARESESA-N
XLogP5.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate (CID 66800380) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate is C=CC(F)(F)c1cc2ccccc2cc1O[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is VEWUTCYYSXDLLF-YADARESESA-N. The full InChI is InChI=1S/C25H29F2NO5/c1-7-25(26,27)18-12-16-10-8-9-11-17(16)13-20(18)32-24(5)14-19(21(29)31-6)28(15-24)22(30)33-23(2,3)4/h7-13,19H,1,14-15H2,2-6H3/t19-,24+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 461.51 g/mol, XLogP of 5.44, 5 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 (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66800380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).