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

C27H33F2NO6 — CID 66800438

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC/C=C/C(F)(F)c1cc2ccccc2cc1O[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33F2NO6/c1-25(2,3)36-24(32)30-17-26(4,16-21(30)23(31)34-6)35-22-15-19-11-8-7-10-18(19)14-20(22)27(28,29)12-9-13-33-5/h7-12,14-15,21H,13,16-17H2,1-6H3/b12-9+/t21-,26+/m0/s1
InChIKeyJUMAPBQYWDGMDD-GPOXXINISA-N
MW505.56 g/mol
LogP5.45
Rot. Bonds7

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 66800438) has the molecular formula C27H33F2NO6 and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-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-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID66800438
Molecular FormulaC27H33F2NO6
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC/C=C/C(F)(F)c1cc2ccccc2cc1O[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33F2NO6/c1-25(2,3)36-24(32)30-17-26(4,16-21(30)23(31)34-6)35-22-15-19-11-8-7-10-18(19)14-20(22)27(28,29)12-9-13-33-5/h7-12,14-15,21H,13,16-17H2,1-6H3/b12-9+/t21-,26+/m0/s1
InChIKeyJUMAPBQYWDGMDD-GPOXXINISA-N
XLogP5.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-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-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate (CID 66800438) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-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-[(E)-1,1-difluoro-4-methoxybut-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-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate is COC/C=C/C(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-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JUMAPBQYWDGMDD-GPOXXINISA-N. The full InChI is InChI=1S/C27H33F2NO6/c1-25(2,3)36-24(32)30-17-26(4,16-21(30)23(31)34-6)35-22-15-19-11-8-7-10-18(19)14-20(22)27(28,29)12-9-13-33-5/h7-12,14-15,21H,13,16-17H2,1-6H3/b12-9+/t21-,26+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 505.56 g/mol, XLogP of 5.45, 7 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 (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66800438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).