(E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid

C13H23N3O2S — CID 142618225

IUPAC(E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)SC1CCC2(CCCC2)CC1
InChIInChI=1S/C13H23N3O2S/c14-11(10(16-15)12(17)18)19-9-3-7-13(8-4-9)5-1-2-6-13/h9,16H,1-8,14-15H2,(H,17,18)/b11-10+
InChIKeyWLKXPJYQTMFTFV-ZHACJKMWSA-N
MW285.41 g/mol
LogP1.90
Rot. Bonds4

About (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid

(E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid (PubChem CID 142618225) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid
PubChem CID142618225
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name(E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)SC1CCC2(CCCC2)CC1
InChIInChI=1S/C13H23N3O2S/c14-11(10(16-15)12(17)18)19-9-3-7-13(8-4-9)5-1-2-6-13/h9,16H,1-8,14-15H2,(H,17,18)/b11-10+
InChIKeyWLKXPJYQTMFTFV-ZHACJKMWSA-N
XLogP1.90
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid (CID 142618225) is (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)SC1CCC2(CCCC2)CC1.
What is the InChIKey of (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid?
The InChIKey is WLKXPJYQTMFTFV-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H23N3O2S/c14-11(10(16-15)12(17)18)19-9-3-7-13(8-4-9)5-1-2-6-13/h9,16H,1-8,14-15H2,(H,17,18)/b11-10+.
What are the key properties of (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid?
(E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid has a molecular weight of 285.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-hydrazinyl-3-spiro[4.5]decan-8-ylsulfanylprop-2-enoic acid is sourced from PubChem (CID 142618225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).