[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid

C13H25N3O5 — CID 166729437

IUPAC[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid
SMILESCCC1(CCCCCC(NC(=O)O)C(=O)NN)OCCO1
InChIInChI=1S/C13H25N3O5/c1-2-13(20-8-9-21-13)7-5-3-4-6-10(11(17)16-14)15-12(18)19/h10,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyXWZCCYZBSMSOIP-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.72
Rot. Bonds9

About [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid

[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid (PubChem CID 166729437) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid
PubChem CID166729437
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid
SMILESCCC1(CCCCCC(NC(=O)O)C(=O)NN)OCCO1
InChIInChI=1S/C13H25N3O5/c1-2-13(20-8-9-21-13)7-5-3-4-6-10(11(17)16-14)15-12(18)19/h10,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyXWZCCYZBSMSOIP-UHFFFAOYSA-N
XLogP0.72
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 166729421
2-(9-bromononyl)-2-ethyl-1,3-dioxolane
CID 10852234
(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)carbamic acid
CID 146303988
6-(2-ethyl-1,3-dioxolan-2-yl)-1-(2-phenyl-1,3-thiazol-5-yl)hexan-1-amine
CID 90924656
[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 166729376
6-(2-ethyl-1,3-dioxolan-2-yl)-N-methoxy-N-methylhexanamide
CID 86761418
methane;2-(2-nonyl-1,3-dioxolan-2-yl)acetic acid
CID 167558063
[1-(2-acetylhydrazinyl)-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
CID 138586594
2-oxoheptan-3-ylcarbamic acid
CID 87957715
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
methane;methyl 2-(2-nonyl-1,3-dioxolan-2-yl)acetate
CID 167660733

Frequently Asked Questions

What is the IUPAC name of [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid?
The IUPAC name of [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid (CID 166729437) is [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid.
What is the SMILES notation for [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid?
The canonical SMILES for [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid is CCC1(CCCCCC(NC(=O)O)C(=O)NN)OCCO1.
What is the InChIKey of [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid?
The InChIKey is XWZCCYZBSMSOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-2-13(20-8-9-21-13)7-5-3-4-6-10(11(17)16-14)15-12(18)19/h10,15H,2-9,14H2,1H3,(H,16,17)(H,18,19).
What are the key properties of [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid?
[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid has a molecular weight of 303.36 g/mol, XLogP of 0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid is sourced from PubChem (CID 166729437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).