benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate

C19H21F2N3O5 — CID 70369873

IUPACbenzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate
SMILESNCC(F)(F)C(O)C(N)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21F2N3O5/c20-19(21,11-22)17(25)16(23)15(13-6-8-14(9-7-13)24(27)28)18(26)29-10-12-4-2-1-3-5-12/h1-9,15-17,25H,10-11,22-23H2
InChIKeyDDYHZQXWQIMLSV-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.70
Rot. Bonds9

About benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate

benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate (PubChem CID 70369873) has the molecular formula C19H21F2N3O5 and a molecular weight of 409.39 g/mol. Its IUPAC name is benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate.

Molecular Properties

Compound Namebenzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate
PubChem CID70369873
Molecular FormulaC19H21F2N3O5
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Namebenzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate
SMILESNCC(F)(F)C(O)C(N)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21F2N3O5/c20-19(21,11-22)17(25)16(23)15(13-6-8-14(9-7-13)24(27)28)18(26)29-10-12-4-2-1-3-5-12/h1-9,15-17,25H,10-11,22-23H2
InChIKeyDDYHZQXWQIMLSV-UHFFFAOYSA-N
XLogP1.70
TPSA141.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate?
The IUPAC name of benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate (CID 70369873) is benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate.
What is the SMILES notation for benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate?
The canonical SMILES for benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate is NCC(F)(F)C(O)C(N)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate?
The InChIKey is DDYHZQXWQIMLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5/c20-19(21,11-22)17(25)16(23)15(13-6-8-14(9-7-13)24(27)28)18(26)29-10-12-4-2-1-3-5-12/h1-9,15-17,25H,10-11,22-23H2.
What are the key properties of benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate?
benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate has a molecular weight of 409.39 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,6-diamino-5,5-difluoro-4-hydroxy-2-(4-nitrophenyl)hexanoate is sourced from PubChem (CID 70369873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).