3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid

C15H22N2O3 — CID 6611126

IUPAC3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid
SMILESCC(=NNC(=O)CC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N2O3/c1-9(16-17-13(18)5-14(19)20)15-6-10-2-11(7-15)4-12(3-10)8-15/h10-12H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyZYFJIKCNYRCRQV-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds4

About 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid

3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid (PubChem CID 6611126) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid
PubChem CID6611126
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid
SMILESCC(=NNC(=O)CC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N2O3/c1-9(16-17-13(18)5-14(19)20)15-6-10-2-11(7-15)4-12(3-10)8-15/h10-12H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyZYFJIKCNYRCRQV-UHFFFAOYSA-N
XLogP2.17
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethylideneamino]benzamide
CID 4099751
N-[1-(1-adamantyl)ethylideneamino]-2-naphthalen-1-ylacetamide
CID 4667670
N-[1-(1-adamantyl)ethylideneamino]thiophene-2-carboxamide
CID 3983394
N-[(Z)-1-(1-adamantyl)ethylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524147
1-[(E)-1-(1-adamantyl)ethylideneamino]-3-(furan-2-ylmethyl)urea
CID 95068239
N-[1-(1-adamantyl)ethylideneamino]pyridine-2-carboxamide
CID 2852529
N-[(E)-1-(1-adamantyl)ethylideneamino]-2-hydroxy-3-methoxybenzamide
CID 95041471
acetic acid;adamantane-1-carboxylic acid
CID 67530595
N-[(Z)-1-(1-adamantyl)ethylideneamino]-5-chloro-2-methoxybenzamide
CID 6148191
2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136892736
N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4181697
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid (CID 6611126) is 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid is CC(=NNC(=O)CC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
The InChIKey is ZYFJIKCNYRCRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(16-17-13(18)5-14(19)20)15-6-10-2-11(7-15)4-12(3-10)8-15/h10-12H,2-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-adamantyl)ethylidene]hydrazinyl]-3-oxopropanoic acid is sourced from PubChem (CID 6611126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).