5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate

C15H19F2NO5 — CID 174396979

IUPAC5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate
SMILESCCOC(=O)C(F)(F)C(O)C(CN)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19F2NO5/c1-2-22-14(21)15(16,17)12(19)11(8-18)13(20)23-9-10-6-4-3-5-7-10/h3-7,11-12,19H,2,8-9,18H2,1H3
InChIKeyBQLRKVWATCHEME-UHFFFAOYSA-N
MW331.31 g/mol
LogP0.86
Rot. Bonds8

About 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate

5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate (PubChem CID 174396979) has the molecular formula C15H19F2NO5 and a molecular weight of 331.31 g/mol. Its IUPAC name is 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate
PubChem CID174396979
Molecular FormulaC15H19F2NO5
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate
SMILESCCOC(=O)C(F)(F)C(O)C(CN)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19F2NO5/c1-2-22-14(21)15(16,17)12(19)11(8-18)13(20)23-9-10-6-4-3-5-7-10/h3-7,11-12,19H,2,8-9,18H2,1H3
InChIKeyBQLRKVWATCHEME-UHFFFAOYSA-N
XLogP0.86
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate?
The IUPAC name of 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate (CID 174396979) is 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate is CCOC(=O)C(F)(F)C(O)C(CN)C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate?
The InChIKey is BQLRKVWATCHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-2-22-14(21)15(16,17)12(19)11(8-18)13(20)23-9-10-6-4-3-5-7-10/h3-7,11-12,19H,2,8-9,18H2,1H3.
What are the key properties of 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate?
5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate has a molecular weight of 331.31 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-ethyl 4-(aminomethyl)-2,2-difluoro-3-hydroxypentanedioate is sourced from PubChem (CID 174396979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).