(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide

C17H25N3O5 — CID 59602796

IUPAC(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(=O)NN)O2)cc1
InChIInChI=1S/C17H25N3O5/c1-17(2)10-24-16(11-4-6-12(23-3)7-5-11)25-14(17)15(22)19-9-8-13(21)20-18/h4-7,14,16H,8-10,18H2,1-3H3,(H,19,22)(H,20,21)/t14-,16?/m0/s1
InChIKeyBJUOZXXWYGASSV-LBAUFKAWSA-N
MW351.40 g/mol
LogP0.63
Rot. Bonds6

About (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide

(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide (PubChem CID 59602796) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
PubChem CID59602796
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(=O)NN)O2)cc1
InChIInChI=1S/C17H25N3O5/c1-17(2)10-24-16(11-4-6-12(23-3)7-5-11)25-14(17)15(22)19-9-8-13(21)20-18/h4-7,14,16H,8-10,18H2,1-3H3,(H,19,22)(H,20,21)/t14-,16?/m0/s1
InChIKeyBJUOZXXWYGASSV-LBAUFKAWSA-N
XLogP0.63
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide (CID 59602796) is (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide is COc1ccc(C2OCC(C)(C)[C@H](C(=O)NCCC(=O)NN)O2)cc1.
What is the InChIKey of (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The InChIKey is BJUOZXXWYGASSV-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2)10-24-16(11-4-6-12(23-3)7-5-11)25-14(17)15(22)19-9-8-13(21)20-18/h4-7,14,16H,8-10,18H2,1-3H3,(H,19,22)(H,20,21)/t14-,16?/m0/s1.
What are the key properties of (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 59602796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).