3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid

C13H21N3O5 — CID 155273452

IUPAC3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NNC(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C13H21N3O5/c14-10(8-11(17)18)12(19)15-16-13(20)21-9-6-4-2-1-3-5-7-9/h4,6,9-10H,1-3,5,7-8,14H2,(H,15,19)(H,16,20)(H,17,18)/b6-4-
InChIKeyHLSWXUCYECEOBQ-XQRVVYSFSA-N
MW299.33 g/mol
LogP0.43
Rot. Bonds4

About 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid

3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid (PubChem CID 155273452) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid
PubChem CID155273452
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NNC(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C13H21N3O5/c14-10(8-11(17)18)12(19)15-16-13(20)21-9-6-4-2-1-3-5-7-9/h4,6,9-10H,1-3,5,7-8,14H2,(H,15,19)(H,16,20)(H,17,18)/b6-4-
InChIKeyHLSWXUCYECEOBQ-XQRVVYSFSA-N
XLogP0.43
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
CID 78582603
[(2Z)-cyclooct-2-en-1-yl] N-phenylcarbamate
CID 141355381
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
3-amino-4-(cyclobutylmethylamino)-4-oxobutanoic acid
CID 64895471
cyclohept-2-en-1-yl 2,2,2-trifluoroacetate
CID 10465632
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid
CID 54285390

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid (CID 155273452) is 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NNC(=O)OC1/C=C\CCCCC1.
What is the InChIKey of 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid?
The InChIKey is HLSWXUCYECEOBQ-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H21N3O5/c14-10(8-11(17)18)12(19)15-16-13(20)21-9-6-4-2-1-3-5-7-9/h4,6,9-10H,1-3,5,7-8,14H2,(H,15,19)(H,16,20)(H,17,18)/b6-4-.
What are the key properties of 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid?
3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[(2E)-cyclooct-2-en-1-yl]oxycarbonylhydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 155273452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).