1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C15H23F2NO6 — CID 162684463

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C(F)(F)C1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F2NO6/c1-6-23-12(20)15(16,17)10-8-7-9(11(19)22-5)18(10)13(21)24-14(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyBVFCGJIOXKQVTP-RGURZIINSA-N
MW351.35 g/mol
LogP2.13
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 162684463) has the molecular formula C15H23F2NO6 and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID162684463
Molecular FormulaC15H23F2NO6
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C(F)(F)C1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F2NO6/c1-6-23-12(20)15(16,17)10-8-7-9(11(19)22-5)18(10)13(21)24-14(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyBVFCGJIOXKQVTP-RGURZIINSA-N
XLogP2.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 162684463) is 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)C(F)(F)C1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is BVFCGJIOXKQVTP-RGURZIINSA-N. The full InChI is InChI=1S/C15H23F2NO6/c1-6-23-12(20)15(16,17)10-8-7-9(11(19)22-5)18(10)13(21)24-14(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 351.35 g/mol, XLogP of 2.13, 4 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)-5-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162684463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).